Compound Detail

CHEMBL4783564

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4783564
Phase	Preclinical
Structure Type	MOL
InChI Key	JPMRAYWWUHKUFW-UGSOOPFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

3.37

ALogP

HBA

HBD

86.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.66	7.66	22.0	1
A2780 CHEMBL614004	IC50	7.48	7.48	33.0	1
Huh-7 CHEMBL614039	IC50	7.31	7.31	49.0	1
HeLa CHEMBL399	IC50	7.24	7.24	58.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	22.0	nM	7.66	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	32339854
A2780	IC50	=	33.0	nM	7.48	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	32339854
Huh-7	IC50	=	49.0	nM	7.31	Antiproliferative activity against human Huh-7 cells assessed as reduction in ce...	32339854
HeLa	IC50	=	58.0	nM	7.24	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	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