Compound Detail

CHEMBL4870720

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COc1cccc2c1C(=O)c1c([nH]c3ccccc13)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4870720
Phase	Preclinical
Structure Type	MOL
InChI Key	FVWZAPNDCWGTHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.3

MW (Da)

2.95

ALogP

HBA

HBD

59.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.05	5.05	8900.0	1
MCF7 CHEMBL387	IC50	5.01	5.01	9800.0	1
HEK-293T CHEMBL3706568	IC50	4.98	4.98	10400.0	1
Unchecked CHEMBL612545	IC50	4.98	4.98	10500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	8900.0	nM	5.05	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
MCF7	IC50	=	9800.0	nM	5.01	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
HEK-293T	IC50	=	10400.0	nM	4.98	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	34303812
Unchecked	IC50	=	10500.0	nM	4.98	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812

PubMed	DOI	Target Context	# Activities
34303812	10.1016/j.bmcl.2021.128274	HEK-293T	1
34303812	10.1016/j.bmcl.2021.128274	MDA-MB-231	1
34303812	10.1016/j.bmcl.2021.128274	MCF7	1
34303812	10.1016/j.bmcl.2021.128274	Unchecked	1

Data from ChEMBL 36 via Core Engine