Compound Detail

CHEMBL247183

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(Cc1ccccc1)Nc1ccc2cc(C(=O)NO)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247183
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZNJYJHJZHVNGK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

3.20

ALogP

HBA

HBD

78.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.0	7.97	10.0	2
HCT-116 CHEMBL394	IC50	7.0	7.0	100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	10.0	nM	8.0	Inhibition of HDAC1	17576064
Histone deacetylase 1	IC50	=	11.5	nM	7.94	Inhibition of human HDAC1	18247554
HCT-116	IC50	=	100.0	nM	7.0	Cytotoxicity against human HCT116 cells after 5 days by Alamar Blue assay	23768910
NON-PROTEIN TARGET	IC50	=	220.0	nM	6.66	Antiproliferative activity against mouse SC9 cells	17576064

PubMed	DOI	Target Context	# Activities
23768910	10.1016/j.bmcl.2013.05.053	Histone deacetylase	2
23768910	10.1016/j.bmcl.2013.05.053	HCT-116	2
17576064	10.1016/j.bmcl.2007.05.091	Histone deacetylase 1	1
17576064	10.1016/j.bmcl.2007.05.091	NON-PROTEIN TARGET	1
18247554	10.1021/jm7011408	Histone deacetylase 1	1
23768910	10.1016/j.bmcl.2013.05.053	No relevant target	1

Data from ChEMBL 36 via Core Engine