Compound Detail

CHEMBL4759239

Enter ChEMBL ID:

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

Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4759239
Phase	Preclinical
Structure Type	MOL
InChI Key	UFDNTTYCONJEOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.5

MW (Da)

3.96

ALogP

HBA

HBD

142.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.53	5.53	2970.0	1
HCT-116 CHEMBL394	IC50	5.46	5.46	3460.0	1
NCI-H460 CHEMBL396	IC50	5.3	5.3	4990.0	1
HeLa CHEMBL399	IC50	5.05	5.05	8890.0	1
SMMC-7721 CHEMBL613831	IC50	4.78	4.78	16460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	2970.0	nM	5.53	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	31991336
HCT-116	IC50	=	3460.0	nM	5.46	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31991336
NCI-H460	IC50	=	4990.0	nM	5.3	Antiproliferative activity against human H460 cells assessed as inhibition of ce...	31991336
HeLa	IC50	=	8890.0	nM	5.05	Antiproliferative activity against human Hela cells assessed as inhibition of ce...	31991336
SMMC-7721	IC50	=	16460.0	nM	4.78	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