Datasets:

martinakaduc
/

ChEMBL_activities

molecule_chembl_id stringlengths 7 13	target_chembl_id stringlengths 9 13	standard_relation stringclasses 8 values	standard_value float64 -700,000,000 399,999,999,999,999,930,000B ⌀	standard_units stringlengths 1 60 ⌀	standard_flag int64 0 1	standard_type stringlengths 1 61 ⌀	assay_type stringclasses 6 values	relationship_type stringclasses 6 values	confidence_score int64 0 9
CHEMBL113081	CHEMBL1806	>	100,000	nM	1	IC50	B	H	8
CHEMBL324340	CHEMBL3921	=	2,500	nM	1	IC50	B	H	8
CHEMBL324340	CHEMBL3879801	>	50,000	nM	1	IC50	F	N	1
CHEMBL109600	CHEMBL3921	=	9,000	nM	1	IC50	B	H	8
CHEMBL109600	CHEMBL3879801	null	null	nM	0	IC50	F	N	1
CHEMBL357278	CHEMBL4632	=	4,000	nM	1	IC50	B	H	8
CHEMBL357278	CHEMBL612558	=	25	%	0	% remaining	A	U	0
CHEMBL357119	CHEMBL4632	=	17,000	nM	1	IC50	B	H	8
CHEMBL357119	CHEMBL612558	=	27	%	0	% remaining	A	U	0
CHEMBL152968	CHEMBL4632	=	180	nM	1	IC50	B	H	8
CHEMBL152968	CHEMBL612558	=	58	%	0	% remaining	A	U	0
CHEMBL152968	CHEMBL3356	=	6,000	nM	1	IC50	A	H	8
CHEMBL152968	CHEMBL340	=	37,000	nM	1	IC50	A	H	8
CHEMBL152968	CHEMBL3397	=	24,000	nM	1	IC50	A	H	8
CHEMBL152968	CHEMBL369	=	3	ms	0	Delta S-H	F	N	1
CHEMBL152968	CHEMBL369	=	0	ms	0	Delta H-V	F	N	1
CHEMBL152968	CHEMBL369	=	-4.3	mmHg	0	Delta CPP	F	N	1
CHEMBL174698	CHEMBL382	<	63.6	nM	1	EC50	F	N	1
CHEMBL174698	CHEMBL382	>	1,000,000	nM	1	CC50	F	N	1
CHEMBL174698	CHEMBL612545	>	15,723	uM	0	Selectivity index	F	U	0
CHEMBL174698	CHEMBL360	null	null	%	0	Inhibition	F	N	1
CHEMBL174698	CHEMBL612558	=	0.3333	hr	1	T1/2	A	U	0
CHEMBL416206	CHEMBL612545	=	47	%	1	Inhibition	B	U	0
CHEMBL416206	CHEMBL3879801	>=	200,000	nM	1	MIC	F	N	1
CHEMBL33450	CHEMBL612545	=	38	%	1	Inhibition	B	U	0
CHEMBL33450	CHEMBL3879801	>=	200,000	nM	1	MIC	F	N	1
CHEMBL268177	CHEMBL261	=	6,000	nM	1	Ki	B	H	8
CHEMBL268177	CHEMBL205	=	70	nM	1	Ki	B	H	8
CHEMBL268177	CHEMBL3594	=	285	nM	1	Ki	B	H	8
CHEMBL268177	CHEMBL2186	=	50	nM	1	Ki	B	H	8
CHEMBL268439	CHEMBL261	=	6	nM	1	Ki	B	H	8
CHEMBL268439	CHEMBL205	=	2	nM	1	Ki	B	H	8
CHEMBL268439	CHEMBL3594	=	38	nM	1	Ki	B	H	8
CHEMBL268439	CHEMBL2186	=	2	nM	1	Ki	B	H	8
CHEMBL608018	CHEMBL2304404	=	913	nM	0	Ki low	B	D	9
CHEMBL608018	CHEMBL2304404	=	89	%	0	CPA	F	D	9
CHEMBL609538	CHEMBL2304404	=	102	nM	0	Ki high	B	D	9
CHEMBL609538	CHEMBL2304404	=	614	nM	0	Ki low	B	D	9
CHEMBL609538	CHEMBL2304404	=	89	%	0	CPA	F	D	9
CHEMBL295054	CHEMBL364	=	13,000	nM	1	EC50	F	N	1
CHEMBL295054	CHEMBL614297	=	90	M	0	EC10	F	N	1
CHEMBL295054	CHEMBL614297	>	1.8	null	0	Selective toxicity	F	N	1
CHEMBL327375	CHEMBL376	=	77	%	0	Inhibitory response	F	N	1
CHEMBL327375	CHEMBL376	=	0.18	null	0	Relative potency	F	N	1
CHEMBL327233	CHEMBL376	=	94	%	0	Inhibitory response	F	N	1
CHEMBL327233	CHEMBL376	=	0.34	null	0	Relative potency	F	N	1
CHEMBL54530	CHEMBL4320	=	19,010.78	nM	1	Ki	B	H	8
CHEMBL54530	CHEMBL4320	=	158,124.8	nM	1	Ki	B	H	8
CHEMBL132530	CHEMBL1978	=	50.1	%	1	Inhibition	B	D	9
CHEMBL132530	CHEMBL1978	=	81.6	%	1	Inhibition	B	D	9
CHEMBL542969	CHEMBL377	=	11	%	0	T/C	F	N	1
CHEMBL542969	CHEMBL377	=	0.17	null	0	Average lesion score	F	N	1
CHEMBL542969	CHEMBL377	=	94	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL377	=	0.33	null	0	Average lesion score	F	N	1
CHEMBL542969	CHEMBL375	=	0.55	null	0	Average lesion score	F	N	1
CHEMBL542969	CHEMBL377	=	0.83	null	0	Average lesion score	F	N	1
CHEMBL542969	CHEMBL375	=	0.83	null	0	Average lesion score	F	N	1
CHEMBL542969	CHEMBL377	=	87	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL375	=	80	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL377	=	67	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL375	=	67	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL375	=	85	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL375	=	78	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL375	=	78	%	0	Reduction	F	N	1
CHEMBL542969	CHEMBL375	=	70	%	0	Reduction	F	N	1
CHEMBL302907	CHEMBL369	=	27	nM	1	Kb	F	N	1
CHEMBL302907	CHEMBL376	=	0.075	umol.kg-1	1	ED50	F	N	1
CHEMBL302907	CHEMBL612545	=	116	null	0	Ratio	F	U	0
CHEMBL302907	CHEMBL2882	=	25.12	nM	1	Kd	F	D	9
CHEMBL302907	CHEMBL3943	=	125,892.54	nM	1	Kd	F	D	9
CHEMBL302907	CHEMBL612545	=	398,107.17	nM	1	Kd	F	U	0
CHEMBL302907	CHEMBL2095166	=	50,118.72	nM	1	Kd	F	H	4
CHEMBL424351	CHEMBL376	<	0.2	u equiv	0	Saluretic potency	A	N	1
CHEMBL424351	CHEMBL376	<	0.3	u equiv	0	Saluretic potency	A	N	1
CHEMBL424351	CHEMBL373	=	100	u equiv min-1	0	Saluretic potency	A	N	1
CHEMBL157212	CHEMBL612545	null	null	null	0	Log SP	F	U	0
CHEMBL156939	CHEMBL612545	null	null	null	0	Log SP	F	U	0
CHEMBL154020	CHEMBL612545	=	1.61	null	0	Log SP	F	U	0
CHEMBL439640	CHEMBL612545	=	2.24	null	0	Log SP	F	U	0
CHEMBL151681	CHEMBL612545	null	null	null	0	Log SP	F	U	0
CHEMBL3350727	CHEMBL612545	=	1.44	null	0	Log SP	F	U	0
CHEMBL155212	CHEMBL612545	=	1.2	null	0	Log SP	F	U	0
CHEMBL2370002	CHEMBL612545	=	0.71	null	0	Log SP	F	U	0
CHEMBL429345	CHEMBL357	=	0.009	ug.mL-1	1	IC50	F	N	1
CHEMBL429345	CHEMBL357	>	0.2	ug.mL-1	1	IC50	F	N	1
CHEMBL429345	CHEMBL613075	=	0.056	ug.mL-1	1	IC50	F	N	1
CHEMBL429345	CHEMBL613075	=	0.064	ug.mL-1	1	IC50	F	N	1
CHEMBL415997	CHEMBL369	=	2.9	ug.mL-1	1	IC50	F	N	1
CHEMBL415997	CHEMBL376	=	8.8	mg.kg-1	1	ED50	F	N	1
CHEMBL415997	CHEMBL376	null	null	mg.kg-1	0	ED50	F	N	1
CHEMBL435966	CHEMBL612853	=	20	mg kg-1 day-1	0	Dose	F	N	1
CHEMBL435966	CHEMBL612853	=	100	mg kg-1 day-1	0	Dose	F	N	1
CHEMBL13299	CHEMBL369	=	7.943	nM	1	Kd	F	N	1
CHEMBL13299	CHEMBL369	=	199.53	nM	1	Kd	F	N	1
CHEMBL13299	CHEMBL369	=	25.1	null	0	Selectivity	F	N	1
CHEMBL13299	CHEMBL369	>	60	min	0	Duration	F	N	1
CHEMBL329101	CHEMBL376	=	8	%	0	Inhibitory response	F	N	1
CHEMBL545251	CHEMBL376	=	2	%	0	Inhibitory response	F	N	1
CHEMBL92060	CHEMBL376	=	9	%	0	Inhibitory response	F	N	1
CHEMBL305153	CHEMBL5471	=	37.15	nM	1	Kd	F	D	9

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