Compound Detail

CHEMBL4757496

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COc1ccccc1C(=O)Nc1c[nH]nc1C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4757496
Phase	Preclinical
Structure Type	MOL
InChI Key	ALYQPHNACFSEKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.5

MW (Da)

3.44

ALogP

HBA

HBD

151.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.58	5.58	2660.0	1
HCT-116 CHEMBL394	IC50	5.43	5.43	3680.0	1
NCI-H460 CHEMBL396	IC50	5.13	5.13	7350.0	1
HeLa CHEMBL399	IC50	5.09	5.09	8130.0	1
SMMC-7721 CHEMBL613831	IC50	5.08	5.08	8320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	2660.0	nM	5.58	Antiproliferative activity against human A375 cells assessed as inhibition of ce...	31991336
HCT-116	IC50	=	3680.0	nM	5.43	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31991336
NCI-H460	IC50	=	7350.0	nM	5.13	Antiproliferative activity against human H460 cells assessed as inhibition of ce...	31991336
HeLa	IC50	=	8130.0	nM	5.09	Antiproliferative activity against human Hela cells assessed as inhibition of ce...	31991336
SMMC-7721	IC50	=	8320.0	nM	5.08	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