Compound Detail

CHEMBL152538

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O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL152538
Phase	Preclinical
Structure Type	MOL
InChI Key	UDUAOYPQRSHOQL-KPKJPENVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

2.85

ALogP

HBA

HBD

97.8

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	6.57	6.57	270.0	1
Histone deacetylase CHEMBL2093865	IC50	6.24	6.24	570.0	1
A549 CHEMBL392	IC50	5.78	5.78	1650.0	1
MKN-45 CHEMBL614354	IC50	5.53	5.53	2940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	270.0	nM	6.57	Compound was tested for antiproliferative activity against human SK-BR-3 cancer ...	14667227
Histone deacetylase	IC50	=	569.97	nM	6.24	Inhibitory activity against Histone deacetylase (HDAC) from SNU-16 (human gastri...	14667227
A549	IC50	=	1650.0	nM	5.78	Compound was tested for antiproliferative activity against human A549 cancer cel...	14667227
MKN-45	IC50	=	2940.0	nM	5.53	Compound was tested for antiproliferative activity against human MKN45 cancer ce...	14667227

PubMed	DOI	Target Context	# Activities
14667227	10.1021/jm030377q	A549	1
14667227	10.1021/jm030377q	SK-BR-3	1
14667227	10.1021/jm030377q	MKN-45	1
14667227	10.1021/jm030377q	Histone deacetylase	1

Data from ChEMBL 36 via Core Engine