Compound Detail

CHEMBL1830539

Enter ChEMBL ID:

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

CC(Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C)CC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1830539
Phase	Preclinical
Structure Type	MOL
InChI Key	YBZFKSTWHPIENP-ZRDIBKRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.6

MW (Da)

4.76

ALogP

HBA

HBD

70.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.43	7.43	37.0	1
COLO 205 CHEMBL614561	IC50	6.82	6.82	150.0	1
A2780 CHEMBL614004	IC50	6.64	6.64	230.0	1
PC-3 CHEMBL390	IC50	6.51	6.51	310.0	1
HCT-116 CHEMBL394	IC50	6.39	6.39	410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	37.0	nM	7.43	Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by f...	21634430
COLO 205	IC50	=	150.0	nM	6.82	Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter...	21634430
A2780	IC50	=	230.0	nM	6.64	Antiproliferative activity against human A2780 cells after 96 hrs by celltiter 9...	21634430
PC-3	IC50	=	310.0	nM	6.51	Antiproliferative activity against human PC3 cells after 96 hrs by celltiter 96 ...	21634430
HCT-116	IC50	=	410.0	nM	6.39	Antiproliferative activity against human HCT116 cells after 96 hrs by celltiter ...	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