Compound Detail

CHEMBL4786396

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COc1ccc([C@H]2[C@H](CN)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786396
Phase	Preclinical
Structure Type	MOL
InChI Key	NGHKXBPBIAKIEA-UGSOOPFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

2.09

ALogP

HBA

HBD

103.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.64	7.64	23.0	1
MDA-MB-231 CHEMBL400	IC50	7.6	7.6	25.0	1
A2780 CHEMBL614004	IC50	7.44	7.44	36.0	1
Huh-7 CHEMBL614039	IC50	7.42	7.42	38.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	23.0	nM	7.64	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32339854
MDA-MB-231	IC50	=	25.0	nM	7.6	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	32339854
A2780	IC50	=	36.0	nM	7.44	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	32339854
Huh-7	IC50	=	38.0	nM	7.42	Antiproliferative activity against human Huh-7 cells assessed as reduction in ce...	32339854

PubMed	DOI	Target Context	# Activities
32339854	10.1016/j.ejmech.2020.112323	Huh-7	1
32339854	10.1016/j.ejmech.2020.112323	MDA-MB-231	1
32339854	10.1016/j.ejmech.2020.112323	A2780	1
32339854	10.1016/j.ejmech.2020.112323	HeLa	1

Data from ChEMBL 36 via Core Engine