Compound Detail

CHEMBL4750839

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Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4750839
Phase	Preclinical
Structure Type	MOL
InChI Key	HVUWALJFNFHFRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

3.43

ALogP

HBA

HBD

142.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.8	5.8	1590.0	1
HCT-116 CHEMBL394	IC50	5.78	5.78	1660.0	1
HeLa CHEMBL399	IC50	5.39	5.39	4060.0	1
NCI-H460 CHEMBL396	IC50	5.2	5.2	6320.0	1
SMMC-7721 CHEMBL613831	IC50	5.18	5.18	6620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	1590.0	nM	5.8	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	31991336
HCT-116	IC50	=	1660.0	nM	5.78	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31991336
HeLa	IC50	=	4060.0	nM	5.39	Antiproliferative activity against human Hela cells assessed as inhibition of ce...	31991336
NCI-H460	IC50	=	6320.0	nM	5.2	Antiproliferative activity against human H460 cells assessed as inhibition of ce...	31991336
SMMC-7721	IC50	=	6620.0	nM	5.18	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