Compound Detail

CHEMBL4782264

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O=C(Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782264
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHEHEJDHWXPEEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.3

MW (Da)

3.27

ALogP

HBA

HBD

136.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.62	5.62	2400.0	1
A-375 CHEMBL613859	IC50	5.34	5.34	4610.0	1
NCI-H460 CHEMBL396	IC50	5.16	5.16	6880.0	1
HeLa CHEMBL399	IC50	5.15	5.15	7150.0	1
SMMC-7721 CHEMBL613831	IC50	4.91	4.91	12310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2400.0	nM	5.62	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31991336
A-375	IC50	=	4610.0	nM	5.34	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	31991336
NCI-H460	IC50	=	6880.0	nM	5.16	Antiproliferative activity against human H460 cells assessed as inhibition of ce...	31991336
HeLa	IC50	=	7150.0	nM	5.15	Antiproliferative activity against human Hela cells assessed as inhibition of ce...	31991336
SMMC-7721	IC50	=	12310.0	nM	4.91	Antiproliferative activity against human SMMC7721 cells assessed as inhibition o...	31991336

PubMed	DOI	Target Context	# Activities
31991336	10.1016/j.ejmech.2020.112073	HCT-116	3
31991336	10.1016/j.ejmech.2020.112073	NCI-H460	3
31991336	10.1016/j.ejmech.2020.112073	Histone deacetylase 1	1
31991336	10.1016/j.ejmech.2020.112073	CDK2/Cyclin A2	1
31991336	10.1016/j.ejmech.2020.112073	A-375	1
31991336	10.1016/j.ejmech.2020.112073	HeLa	1
31991336	10.1016/j.ejmech.2020.112073	SMMC-7721	1

Data from ChEMBL 36 via Core Engine