Datasets:
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smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
Cn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
| -4.045757 |
CHEMBL11048
|
Solubility in water
| 300.274 | 0.3255 | 109.98 | 0.142857 |
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCCN4)ccc3OC(F)(F)F)ncc1CC2
| -3.767004 |
CHEMBL1774332
|
Solubility of compound at pH 7
| 488.474 | 2.8382 | 132.01 | 0.363636 |
COc1ccccc1NC(=O)c1c(NC(=O)CN)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
| -2.447239 |
CHEMBL4065689
|
Aqueous solubility in water after 24 to 72 hrs by HPLC based shake flask method
| 484.49 | 2.5857 | 170.73 | 0.090909 |
OC[C@@H](O[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
| -4.221849 |
CHEMBL4856290
|
Solubility of compound by pH 7 measured for 24 hrs by UPLC analysis
| 446.378 | 5.1724 | 61.38 | 0.347826 |
CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
| -1.331677 |
CHEMBL217179
|
Aqueous solubility of the compound
| 388.468 | 2.3829 | 109.98 | 0.7 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
| -4.026463 |
CHEMBL2112020
|
Solubility in phosphate buffer at pH 7.4.
| 552.671 | 7.14232 | 101.66 | 0.323529 |
O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCC(F)(F)C2)cc1
| -1.707147 |
CHEMBL4065335
|
Aqueous solubility of the compound
| 509.503 | 5.0132 | 43.86 | 0.285714 |
O=C(O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c([N+](=O)[O-])c1
| -3.958607 |
CHEMBL5183820
|
Solubility of compound at pH 7
| 545.419 | 6.0557 | 113.14 | 0.296296 |
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC1CCCCC1)C(C)C
| -5.107846 |
CHEMBL103940
|
Aqueous solubility (37 degree C)
| 769.125 | 6.9226 | 129.23 | 0.8 |
FC(F)(F)c1ccc2cc(CNC3CCCCCCC3)[nH]c2c1
| -4.508638 |
CHEMBL5267051
|
Aqueous solubility of the compound in aqueous buffer at 100 uM incubated for 24 hrs under agitation condition by UV-Vis spectrophotometric analysis
| 324.39 | 5.3892 | 27.82 | 0.555556 |
CCOCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
| -4.431798 |
CHEMBL2088402
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
| 342.42 | 3.5774 | 71.45 | 0.222222 |
CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
| -3.692504 |
CHEMBL1774328
|
Solubility of compound at pH 7
| 500.525 | 4.131 | 98.3 | 0.4 |
CC(C)(C)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
| -3.933674 |
CHEMBL3741054
|
Solubility of compound in water
| 343.427 | 3.8075 | 62.76 | 0.473684 |
CCCCCCSc1cc(Cl)c(C(=O)CCN2CC2C)c(Cl)c1
| -7.30103 |
CHEMBL561170
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 374.377 | 5.9427 | 20.08 | 0.611111 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(C(F)(F)F)cc3)n1)C2
| -4.879673 |
CHEMBL568332
|
Solubility in water at pH 7 at 20 degC
| 409.324 | 2.9736 | 97.24 | 0.294118 |
CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1
| -0.9975 |
CHEMBL3633520
|
Solubility of the compound in JP2 solution at pH 6.8 after 24 hrs at 25 degC by HPLC
| 447.417 | 2.18992 | 113.48 | 0.285714 |
Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-]
| -5.400453 |
CHEMBL2164692
|
Aqueous solubility of the compound
| 603.482 | 4.48732 | 18.04 | 0.121212 |
NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1
| -1.859789 |
CHEMBL319397
|
Solubility (buffer pH 7.4)
| 311.356 | 0.0193 | 114.53 | 0.4 |
CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
| -2.311131 |
CHEMBL555186
|
Solubility (pH 7.4, 25 degree C)
| 388.942 | 2.7939 | 89.26 | 0.3125 |
O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
| -3.987748 |
CHEMBL597824
|
Solubility at pH 7.4
| 505.535 | 2.554 | 142.04 | 0.32 |
CN1Cc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(C#N)cc5)c4)s3)ccc2C1=O.[Na+]
| -1.595752 |
CHEMBL4175414
|
Solubility of the compound in water at room temperature by HPLC method
| 508.56 | 2.33248 | 105.23 | 0.08 |
CCCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
| -4.60206 |
CHEMBL461328
|
Solubility in Tris buffer at pH 8.0 by nephelometry
| 458.563 | 2.3112 | 87.12 | 0.454545 |
O=C1CCN(C(=O)CCSc2ccc([N+](=O)[O-])c3nonc23)CC1
| -4 |
CHEMBL3360528
|
Solubility in water
| 350.356 | 1.8047 | 119.44 | 0.428571 |
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
| -5.154902 |
CHEMBL2311578
|
Aqueous solubility of compound at pH 7
| 520.68 | 5.65492 | 86.97 | 0.296296 |
Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)c(C)c1
| -4.490703 |
CHEMBL2418592
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake-flask method
| 473.581 | 4.25684 | 108.22 | 0.384615 |
COCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
| -2.536881 |
CHEMBL478222
|
Solubility in phosphate buffer at pH 7 and 25 degC
| 447.532 | 1.3489 | 122.83 | 0.565217 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)NCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
| -3.394623 |
CHEMBL407612
|
Aqueous solubility
| 1,240.489 | 7.40302 | 340.82 | 0.320755 |
COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
| -4.79588 |
CHEMBL4873416
|
Solubility of the compound in pH 7 phosphate buffer
| 711.577 | 10.17422 | 76.07 | 0.257143 |
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
| -4.071948 |
CHEMBL566443
|
Aqueous solubility at pH 7.4
| 389.459 | 2.9992 | 79.26 | 0.227273 |
COc1ccc2[nH]c3c(c(=O)c2c1)CC(C)(C)CC3
| -4.420216 |
CHEMBL1802649
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 257.333 | 3.0516 | 42.09 | 0.4375 |
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC2CCCC2)cc1
| -4.175377 |
CHEMBL241742
|
Aqueous solubility of the compound
| 374.384 | 3.616 | 61.19 | 0.4375 |
Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
| -3.677781 |
CHEMBL3188386
|
Aqueous solubility of compound in buffer of pH 6.8 after 24 hrs by UV-based high throughput assay
| 396.454 | 3.79364 | 93.55 | 0.130435 |
Cc1c2c(n3c1CCN(C(=O)C1(N)CCCC1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -4.003035 |
CHEMBL1807809
|
Aqueous solubility of the compound at pH 7.4
| 533.717 | 4.13242 | 123.45 | 0.580645 |
COc1ccc2[nH]c(=N)c3c4ccccc4cn3c2c1
| -1.860121 |
CHEMBL3416405
|
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
| 263.3 | 3.06187 | 53.28 | 0.0625 |
[Cl-].c1ccc2nc(Cn3c[n+](Cc4ccc5ccccc5n4)c4ccccc43)ccc2c1
| -2.260217 |
CHEMBL3967983
|
Aqueous solubility of the compound
| 436.946 | 2.1258 | 34.59 | 0.074074 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12
| -2.794885 |
CHEMBL566666
|
Aqueous solubility at pH 4.0
| 492.62 | 4.62222 | 65.54 | 0.37037 |
CCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](CC)c(C)c21.[Br-]
| -3.352656 |
CHEMBL3415683
|
Aqueous solubility of the compound
| 419.407 | 2.24922 | 18.04 | 0.5 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
| -3.776859 |
CHEMBL413213
|
Aqueous solubility
| 1,196.436 | 6.51652 | 331.59 | 0.294118 |
Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.157195 |
CHEMBL1818733
|
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 after 4 hrs by HPLC method
| 430.84 | 4.32642 | 95.95 | 0.227273 |
CCCCNS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
| -4.070581 |
CHEMBL2391560
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 362.455 | 2.4817 | 100.19 | 0.294118 |
Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
| -3.549751 |
CHEMBL4083087
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 417.48 | 5.26372 | 60.77 | 0.192308 |
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1
| -2.861552 |
CHEMBL358152
|
Solubility at pH 7.4
| 727.029 | 3.3483 | 138.34 | 0.692308 |
O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
| -2.724297 |
CHEMBL4207892
|
Aqueous solubility of the compound
| 503.524 | 6.4115 | 62.3 | 0.206897 |
Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
| -2.186635 |
CHEMBL2368512
|
Aqueous solubility in phosphate buffer at pH 7.4
| 491.796 | 1.5401 | 155.36 | 0.444444 |
Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccccc3)C2)c1
| -5.823909 |
CHEMBL400390
|
Solubility in 0.1 M phosphate buffer at pH 7.4
| 596.841 | 7.71584 | 68.44 | 0.444444 |
COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
| -4.142958 |
CHEMBL2204096
|
Solubility of the compound in phosphate buffer at pH 6.4
| 472.538 | 2.9254 | 85.68 | 0.333333 |
CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
| -3.933494 |
CHEMBL1945165
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC analysis
| 411.846 | 3.1544 | 116.84 | 0.1875 |
Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
| -4.133108 |
CHEMBL252422
|
Solubility in water at pH 7
| 380.422 | 1.41962 | 116.17 | 0.235294 |
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21
| -4.221849 |
CHEMBL4450494
|
Solubility of the compound in phosphate buffer solution at pH 7.4 incubated for 1 hr in shaker and subsequently equilibrated for 72 hrs by LC/MS analysis
| 457.538 | 3.5032 | 109.63 | 0.36 |
COC[C@H](NC(=O)c1cnc(C)o1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
| -2.4436 |
CHEMBL483340
|
Solubility in ethanol-PS80 citrate buffer at pH 3.5 by HPLC analysis
| 516.551 | -0.05548 | 161.39 | 0.48 |
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1.Cl
| -5.435366 |
CHEMBL5091072
|
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
| 544.999 | 4.91906 | 136.55 | 0.214286 |
O=C1CCOc2nc(OCc3ccccc3)ccc21
| -4.19382 |
CHEMBL1682826
|
Equilibrium solubility of the compound at pH 7.4
| 255.273 | 2.6258 | 48.42 | 0.2 |
CC(F)(F)Cc1c[nH]c2ccccc12
| -3.086186 |
CHEMBL3634034
|
Aqueous solubility of the compound at pH 6.5
| 195.212 | 3.3656 | 15.79 | 0.272727 |
CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
| -2.551586 |
CHEMBL104442
|
Solubility (buffer pH 7.4)
| 313.378 | -0.2677 | 120.6 | 0.375 |
CCc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
| -3.110748 |
CHEMBL4203332
|
Aqueous solubility of the compound
| 464.569 | 5.4541 | 65.54 | 0.206897 |
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNCCC(C)C)c(F)c2)C(=O)O1
| -2.138107 |
CHEMBL3126089
|
Aqueous solubility of the compound by HPLC analysis
| 411.474 | 1.6624 | 100.13 | 0.6 |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
| -4.107905 |
CHEMBL3400923
|
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
| 726.96 | 2.9378 | 186.04 | 0.692308 |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
| -2.566302 |
CHEMBL140
|
Aqueous solubility of the compound
| 368.385 | 3.3699 | 93.06 | 0.142857 |
O=C1CCN2c3nc(Nc4ccc(F)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
| -5.344668 |
CHEMBL214387
|
Aqueous solubility of the compound
| 442.281 | 5.1315 | 61.36 | 0.095238 |
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4[nH]ccc4c3)CC1)C2
| -3.974694 |
CHEMBL3606016
|
Solubility of the compound in aqueous ammonium acetate buffer at pH 7 after 24 hrs by LC-MS/MS analysis
| 388.471 | 2.8872 | 82.43 | 0.304348 |
COC(=O)c1ccc2oc(=S)n(C(=O)CCc3ccccc3)c2c1
| -3.69897 |
CHEMBL1817729
|
Aqueous solubility of the compound in water
| 341.388 | 4.02339 | 61.44 | 0.166667 |
O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c2cccc(-c3cccnc3)c21
| -5.217953 |
CHEMBL457325
|
Aqueous solubility of compound
| 495.535 | 5.272 | 92.51 | 0.035714 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1
| -2.823909 |
CHEMBL2163360
|
Aqueous solubility of the compound at pH 7.4
| 391.475 | 2.42638 | 101.88 | 0.545455 |
O=c1c2c([nH]c3ccc(-c4ccc(OC(F)(F)F)cc4)cc13)CCSC2
| -6 |
CHEMBL1802948
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 377.387 | 4.883 | 42.09 | 0.210526 |
Cc1csc(-c2nc(-c3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)n1
| -6.652623 |
CHEMBL1957649
|
Solubility of the compound in water
| 404.451 | 4.00322 | 103.12 | 0.095238 |
CCCCCCCCSCC(=O)C(F)(F)F
| -3.69897 |
CHEMBL89506
|
Solubility of the compound in sodium phosphate buffer at pH 7.4
| 256.333 | 4.2115 | 17.07 | 0.909091 |
CCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
| -4.32605 |
CHEMBL438867
|
Solubility in sodium phosphate buffer at pH 7
| 402.535 | 4.2088 | 68.82 | 0.695652 |
O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)c2ccccc2S(=O)(=O)[O-])c2cc(-c3ccc(F)cc3)ccc12.[K+]
| -2.167499 |
CHEMBL100201
|
Aqueous solubility (pH 7)
| 661.777 | 3.2652 | 114.09 | 0.060606 |
COc1ccccc1Oc1ccc2c(NCCCNCc3ccco3)ccnc2c1
| -4.838632 |
CHEMBL1834710
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 403.482 | 5.2205 | 68.55 | 0.208333 |
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
| -4.769551 |
CHEMBL2391574
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 401.875 | 3.8895 | 88.16 | 0.052632 |
CC(C)(C)NC(=O)Nc1nc(Cl)c(COCc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
| -4.657577 |
CHEMBL3125630
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr by LC-MS/MS analysis
| 749.168 | 5.3097 | 177.59 | 0.242424 |
COCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
| -3.866461 |
CHEMBL1793894
|
Solubility of the compound at pH 7
| 546.554 | 2.578 | 123.66 | 0.44 |
COc1cc2c(c(OC)c1OC)C(c1cc(Cl)ccc1F)OCC(=O)N2
| -4.236572 |
CHEMBL4217044
|
Aqueous solubility of the compound at pH 7.4
| 381.787 | 3.563 | 66.02 | 0.277778 |
NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4C(F)(F)F)cc23)cc1C1CCCC1
| -4.920819 |
CHEMBL4127989
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 449.476 | 6.6722 | 71.77 | 0.230769 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)F)cc3)cn1)C2
| -5.019486 |
CHEMBL1629770
|
Solubility of the compound in water at pH 7.0 by HPLC
| 418.356 | 3.4325 | 101.54 | 0.263158 |
Cc1nc(C)c(C(=O)N[C@@H](C(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)C(C)C)nc1C
| -3.347859 |
CHEMBL4464384
|
Solubility in water
| 533.537 | 3.65206 | 172.08 | 0.25 |
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CO)c3)nc21
| -3.739929 |
CHEMBL3763263
|
Solubility of compound at pH 7
| 325.412 | 2.9404 | 60.05 | 0.368421 |
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC=CCC3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
| -6.154902 |
CHEMBL3133262
|
Solubility of the compound in phosphate buffered saline
| 755.99 | 5.8193 | 148.9 | 0.72093 |
C[C@]12CC[C@H](NS(C)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
| -5 |
CHEMBL2057318
|
Aqueous solubility of the compound in phosphate buffer by turbidimetric method
| 411.608 | 3.1245 | 83.47 | 0.954545 |
COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1
| -4 |
CHEMBL3360530
|
Solubility in water
| 432.414 | 2.6911 | 146.69 | 0.222222 |
CCc1nc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -5.633382 |
CHEMBL156363
|
Solubility (buffer pH 7.4)
| 687.863 | 5.3675 | 151.77 | 0.378378 |
CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCN(C)CC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
| -3.82234 |
CHEMBL602895
|
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
| 544.696 | 4.5202 | 78.11 | 0.4375 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@@H](C)COC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -2.833266 |
CHEMBL4227401
|
Aqueous solubility in pH 6.5 phosphate buffer
| 728.869 | 2.0098 | 194.36 | 0.571429 |
CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nn2)CC1
| -4.24574 |
CHEMBL4850792
|
Solubility of the compound in water
| 464.883 | 4.1778 | 82.1 | 0.3 |
CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
| -4.337242 |
CHEMBL3112865
|
Solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis
| 368.437 | 1.4734 | 78.53 | 0.45 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2sccc12
| -4.398071 |
CHEMBL4792909
|
Solubility of compound in water at pH 7.4
| 492.649 | 4.18062 | 86.54 | 0.5 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -2.82485 |
CHEMBL477
|
Solubility was determined with phosphate buffer (0.10M, 5 mL).
| 267.245 | -1.98 | 139.54 | 0.5 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
| -4.764097 |
CHEMBL27769
|
Solubility of the compound in water at 35 degC
| 290.447 | 3.9591 | 37.3 | 0.947368 |
CCn1cc(C(=O)N2CCc3ccsc3C2Cc2ccc(OC)c(OC)c2)c2ccccc21
| -4.818225 |
CHEMBL3742341
|
Solubility of compound in unbuffered water at pH 4.1
| 460.599 | 5.7222 | 43.7 | 0.296296 |
Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1
| -5.281578 |
CHEMBL3892956
|
Aqueous solubility of the compound at pH 7.4
| 382.479 | 3.62912 | 43.78 | 0.434783 |
COCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
| -4.30103 |
CHEMBL3400604
|
Aqueous solubility of the compound by nephlometric method
| 466.651 | 3.90778 | 61.62 | 0.538462 |
NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
| -3.200579 |
CHEMBL392760
|
Aqueous solubility at pH 8
| 380.882 | 2.7421 | 82.39 | 0.133333 |
N[C@H]1C[C@@H](CO)[C@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
| -5.884208 |
CHEMBL5085145
|
Aqueous solubility of the compound at pH 7.4
| 505.536 | 6.704 | 83.55 | 0.233333 |
COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
| -3.229148 |
CHEMBL5170524
|
Solubility of the compound in phosphate buffer at pH 7.4
| 404.514 | 3.9415 | 70.25 | 0.416667 |
CCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
| -1.60206 |
CHEMBL95466
|
Aqueous solubility of the compound
| 606.582 | -2.5076 | 248.9 | 0.666667 |
Cl.N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12
| -2.651066 |
CHEMBL4293932
|
Solubility of the compound in 10% EtOH/50% PEG400/40% water at pH 5 by HPLC analysis
| 331.806 | 5.20208 | 52.47 | 0 |
O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
| -3.937611 |
CHEMBL600613
|
Equilibrium solubility at pH 7.2 with amorphous solid after 24 hrs by shake flask method
| 519.711 | 6.2025 | 65.78 | 0.533333 |
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1.CS(=O)(=O)O
| -4.686599 |
CHEMBL5091317
|
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
| 534.554 | 4.01246 | 193.47 | 0.12 |
CCS(=O)(=O)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
| -4.227273 |
CHEMBL1910420
|
Solubility of the compound in water
| 342.417 | 2.2733 | 109.54 | 0.6 |
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN(C)CC2)c1=O
| -3.068542 |
CHEMBL4757835
|
Aqueous solubility of the compound at pH 7.4
| 514.674 | 3.46982 | 82.5 | 0.433333 |
End of preview. Expand
in Data Studio
ChEMBL Aqueous Solubility Dataset
The data was extracted from ChEMBL's Activity Database. It has been:
- Filtered to remove non Aqueous Solubility Entries
- Standardized various Aqueous Solubility Units (e.g., nM, μg/mL, μg·mL−¹) to LogS.
- Refined using established datasets from previous research.
| Column Name | Description |
|---|---|
| smiles | Simplified Molecular Input Line Entry System (SMILES) representation of chemical compounds. |
| logS | Logarithm of the solubility of a compound in water. |
| chembl_id | Unique identifier for the compound in the ChEMBL database. |
| MW | Molecular weight of the compound, representing the sum of atomic masses in Daltons (g/mol). |
| LogP | Partition coefficient (LogP) of the compound, indicating its lipophilicity or hydrophobicity. |
| TPSA | Topological polar surface area of the compound, reflecting the molecule's polarity and transportability. |
| Complexity | Molecular complexity, measured as the fraction of sp³ hybridized carbons in the molecule (0–1 range). |
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