Compound Detail

CHEMBL60581

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CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60581
Phase	Preclinical
Structure Type	MOL
InChI Key	RILVFYFKIDXJNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

0.57

ALogP

HBA

HBD

158.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutathione S-transferase Mu 1 CHEMBL2081	Ki	4.96	4.96	11000.0	1
Glutathione S-transferase Mu 2 CHEMBL4589	Ki	4.38	4.38	42000.0	1
Glutathione S-transferase A1 CHEMBL3409	Ki	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutathione S-transferase Mu 1	Ki	=	11000.0	nM	4.96	Inhibitory activity was measured on recombinant human Glutathione S-transferase ...	8289195
Glutathione S-transferase Mu 2	Ki	=	42000.0	nM	4.38	Inhibitory activity was measured on recombinant human Glutathione S-transferase ...	8289195
Glutathione S-transferase A1	Ki	=	43000.0	nM	4.37	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