Compound Detail

CHEMBL442360

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NC(CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL442360
Phase	Preclinical
Structure Type	MOL
InChI Key	BXJSPWKYSSRFEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.0

MW (Da)

2.19

ALogP

HBA

HBD

158.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutathione S-transferase P CHEMBL3902	Ki	6.92	6.92	120.0	1
Glutathione S-transferase A1 CHEMBL3409	Ki	4.83	4.83	14700.0	1
Glutathione S-transferase Mu 1 CHEMBL2081	Ki	4.82	4.82	15100.0	1
Glutathione S-transferase Mu 2 CHEMBL4589	Ki	4.32	4.32	48300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutathione S-transferase P	Ki	=	120.0	nM	6.92	Inhibitory activity was measured on recombinant human Glutathione S-transferase ...	8289195
Glutathione S-transferase A1	Ki	=	14700.0	nM	4.83	Inhibitory activity was measured on recombinant human Glutathione-S-transferase ...	8289195
Glutathione S-transferase Mu 1	Ki	=	15100.0	nM	4.82	Inhibitory activity was measured on recombinant human Glutathione-S-transferase ...	8289195
Glutathione S-transferase Mu 2	Ki	=	48300.0	nM	4.32	Inhibitory activity was measured on recombinant human Glutathione S-transferase ...	8289195

PubMed	DOI	Target Context	# Activities
8289195	10.1021/jm00027a024	Glutathione S-transferase A1	1
8289195	10.1021/jm00027a024	Glutathione S-transferase Mu 1	1
8289195	10.1021/jm00027a024	Glutathione S-transferase Mu 2	1
8289195	10.1021/jm00027a024	Glutathione S-transferase P	1

Data from ChEMBL 36 via Core Engine