Compound Detail

CHEMBL216625

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Cn1c(CNCCn2ccc(-c3ccc(C(=O)NO)s3)n2)cc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216625
Phase	Preclinical
Structure Type	MOL
InChI Key	BGHUSACOCUEUMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

3.01

ALogP

HBA

HBD

84.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	8.22	8.22	6.0	1
Histone deacetylase 1 CHEMBL325	IC50	8.22	8.22	6.0	1
MCF7 CHEMBL387	IC50	6.77	6.77	170.0	2
MDA-MB-231 CHEMBL400	IC50	6.43	6.43	370.0	1
MKN-45 CHEMBL614354	IC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	6.0	nM	8.22	Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of...	17095213
Histone deacetylase	IC50	=	6.0	nM	8.22	Inhibition of HDAC from human HeLa cells	18247554
MCF7	IC50	=	170.0	nM	6.77	Inhibition of MCF7 cell proliferation (mean of two experiments)	17095213
MCF7	IC50	=	170.0	nM	6.77	Inhibition of human MCF7 cells	18247554
MDA-MB-231	IC50	=	370.0	nM	6.43	Inhibition of MDA-MB-231 cell proliferation (mean of two experiments)	17095213
MKN-45	IC50	=	370.0	nM	6.43	Antiproliferative activity against human MKN45 cells	18247554

PubMed	DOI	Target Context	# Activities
17095213	10.1016/j.bmcl.2006.10.048	Histone deacetylase 1	1
17095213	10.1016/j.bmcl.2006.10.048	MCF7	1
17095213	10.1016/j.bmcl.2006.10.048	MDA-MB-231	1
18247554	10.1021/jm7011408	Histone deacetylase	1
18247554	10.1021/jm7011408	MKN-45	1
18247554	10.1021/jm7011408	MCF7	1

Data from ChEMBL 36 via Core Engine