Compound Detail

CHEMBL1830541

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CCN(CC)CCn1c(CC2CC3CCC2C3)nc2cc(/C=C/C(=O)NO)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1830541
Phase	Preclinical
Structure Type	MOL
InChI Key	JKSYLHAZXRHNDG-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.6

MW (Da)

3.88

ALogP

HBA

HBD

70.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.5	7.5	32.0	1
A2780 CHEMBL614004	IC50	6.68	6.68	210.0	1
HCT-116 CHEMBL394	IC50	6.48	6.48	330.0	1
COLO 205 CHEMBL614561	IC50	6.41	6.41	390.0	1
PC-3 CHEMBL390	IC50	6.28	6.28	530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	32.0	nM	7.5	Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by f...	21634430
A2780	IC50	=	210.0	nM	6.68	Antiproliferative activity against human A2780 cells after 96 hrs by celltiter 9...	21634430
HCT-116	IC50	=	330.0	nM	6.48	Antiproliferative activity against human HCT116 cells after 96 hrs by celltiter ...	21634430
COLO 205	IC50	=	390.0	nM	6.41	Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter...	21634430
PC-3	IC50	=	530.0	nM	6.28	Antiproliferative activity against human PC3 cells after 96 hrs by celltiter 96 ...	21634430

PubMed	DOI	Target Context	# Activities
21634430	10.1021/jm2003552	Histone deacetylase 1	1
21634430	10.1021/jm2003552	COLO 205	1
21634430	10.1021/jm2003552	A2780	1
21634430	10.1021/jm2003552	HCT-116	1
21634430	10.1021/jm2003552	PC-3	1

Data from ChEMBL 36 via Core Engine