Compound Detail

CHEMBL247653

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O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccccc3)cc1)C2)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247653
Phase	Preclinical
Structure Type	MOL
InChI Key	BVZHTKWRPZSTLC-UKTHLTGXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

4.03

ALogP

HBA

HBD

69.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 4 CHEMBL3524	IC50	7.01	7.01	98.0	1
PANC-1 CHEMBL614139	IC50	6.82	6.82	150.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.66	6.66	220.0	1
PT-45 CHEMBL612586	IC50	6.52	6.52	300.0	1
Histone deacetylase 6 CHEMBL1865	IC50	6.12	6.12	750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 4	IC50	=	98.0	nM	7.01	Inhibition of human HDAC4	17588744
PANC-1	IC50	=	150.0	nM	6.82	Antiproliferative activity against human PANC1 cells	17588744
Histone deacetylase 1	IC50	=	220.0	nM	6.66	Inhibition of human HDAC1	17588744
PT-45	IC50	=	300.0	nM	6.52	Antiproliferative activity against human drug-resistant PT45 cells	17588744
Histone deacetylase 6	IC50	=	750.0	nM	6.12	Inhibition of human HDAC6	17588744

PubMed	DOI	Target Context	# Activities
17588744	10.1016/j.bmcl.2007.06.038	Histone deacetylase 1	1
17588744	10.1016/j.bmcl.2007.06.038	Histone deacetylase 4	1
17588744	10.1016/j.bmcl.2007.06.038	Histone deacetylase 6	1
17588744	10.1016/j.bmcl.2007.06.038	PANC-1	1
17588744	10.1016/j.bmcl.2007.06.038	PT-45	1

Data from ChEMBL 36 via Core Engine