Compound Detail

CHEMBL4069085

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Cc1ccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4069085
Phase	Preclinical
Structure Type	MOL
InChI Key	VVISXNJZRPDNHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

3.71

ALogP

HBA

HBD

92.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.58	6.58	260.0	1
HCT-116 CHEMBL394	IC50	4.96	4.96	11000.0	1
HepG2 CHEMBL395	IC50	4.96	4.96	11000.0	1
MDA-MB-231 CHEMBL400	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	260.0	nM	6.58	Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovir...	28885834
HCT-116	IC50	=	11000.0	nM	4.96	Cytotoxicity in human HCT116 cells assessed as reduction in cell viability after...	28885834
HepG2	IC50	=	11000.0	nM	4.96	Cytotoxicity in human HepG2 cells assessed as reduction in cell viability after ...	28885834
MDA-MB-231	IC50	=	63000.0	nM	4.2	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability a...	28885834

PubMed	DOI	Target Context	# Activities
28885834	10.1021/acs.jmedchem.7b00467	Nicotinamide phosphoribosyltransferase	1
28885834	10.1021/acs.jmedchem.7b00467	Histone deacetylase 1	1
28885834	10.1021/acs.jmedchem.7b00467	HCT-116	1
28885834	10.1021/acs.jmedchem.7b00467	MDA-MB-231	1
28885834	10.1021/acs.jmedchem.7b00467	HepG2	1

Data from ChEMBL 36 via Core Engine