Compound Detail

CHEMBL4798528

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Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798528
Phase	Preclinical
Structure Type	MOL
InChI Key	XVSPVTZDZYACAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.9

MW (Da)

4.47

ALogP

HBA

HBD

142.0

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.59	5.59	2570.0	1
A-375 CHEMBL613859	IC50	5.54	5.54	2890.0	1
NCI-H460 CHEMBL396	IC50	5.27	5.27	5340.0	1
SMMC-7721 CHEMBL613831	IC50	4.84	4.84	14380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2570.0	nM	5.59	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31991336
A-375	IC50	=	2890.0	nM	5.54	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	31991336
NCI-H460	IC50	=	5340.0	nM	5.27	Antiproliferative activity against human H460 cells assessed as inhibition of ce...	31991336
SMMC-7721	IC50	=	14380.0	nM	4.84	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