Compound Detail

CHEMBL3265294

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O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3265294
Phase	Preclinical
Structure Type	MOL
InChI Key	WDSIRVXGKDXLAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

5.19

ALogP

HBA

HBD

103.7

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.43

IC50 4 meas. best 5.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.43	5.88	370.0	2
Bcl-2-like protein 2 CHEMBL4677	Ki	5.72	5.72	1920.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.69	5.69	2030.0	1
Bcl-2-related protein A1 CHEMBL6044	Ki	5.66	5.645	2210.0	2
HL-60 CHEMBL383	IC50	5.29	5.29	5090.0	1
MV4-11 CHEMBL613835	IC50	5.26	5.26	5530.0	1
Bcl-2-like protein 1 CHEMBL4625	Ki	5.09	5.09	8050.0	1
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	5.05	5.05	8820.0	1
K562 CHEMBL385	IC50	4.9	4.9	12530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	370.0	nM	6.43	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
Bcl-2-like protein 2	Ki	=	1920.0	nM	5.72	Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin)...	24749893
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2030.0	nM	5.69	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Bcl-2-related protein A1	Ki	=	2210.0	nM	5.66	Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant	38373466
Bcl-2-related protein A1	Ki	=	2340.0	nM	5.63	Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown ori...	24749893
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	4710.0	nM	5.33	Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant	38373466
HL-60	IC50	=	5090.0	nM	5.29	Cytotoxicity against human HL60 cells assessed as intracellular ATP level after ...	24749893
MV4-11	IC50	=	5530.0	nM	5.26	Cytotoxicity against human MV4-11 cells assessed as intracellular ATP level afte...	24749893
Bcl-2-like protein 1	Ki	=	8050.0	nM	5.09	Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origi...	24749893
Apoptosis regulator Bcl-2	Ki	=	8820.0	nM	5.05	Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin)...	24749893
K562	IC50	=	12530.0	nM	4.9	Cytotoxicity against human K562 cells assessed as intracellular ATP level after ...	24749893

PubMed	DOI	Target Context	# Activities
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	3
24749893	10.1021/jm500010b	HL-60	2
24749893	10.1021/jm500010b	MV4-11	2
24749893	10.1021/jm500010b	K562	2
24749893	10.1021/jm500010b	Bcl-2-related protein A1	1
24749893	10.1021/jm500010b	Apoptosis regulator Bcl-2	1
24749893	10.1021/jm500010b	Bcl-2-like protein 2	1
24749893	10.1021/jm500010b	Bcl-2-like protein 1	1
38373466	10.1016/j.bmcl.2024.129658	Bcl-2-related protein A1	1
38373466	10.1016/j.bmcl.2024.129658	Induced myeloid leukemia cell differentiation protein Mcl-1	1
38373466	10.1016/j.bmcl.2024.129658	Unchecked	1

Data from ChEMBL 36 via Core Engine