Compound Detail

CHEMBL3331085

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COc1ccc2c3c([nH]c2c1)C(=O)c1ccccc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331085
Phase	Preclinical
Structure Type	MOL
InChI Key	HGTUGOMVRBEJQL-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 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.16	5.16	7000.0	1
MDA-MB-231 CHEMBL400	IC50	5.12	5.12	7500.0	1
Unchecked CHEMBL612545	IC50	5.1	5.1	7900.0	1
HEK-293T CHEMBL3706568	IC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	7000.0	nM	5.16	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
MDA-MB-231	IC50	=	7500.0	nM	5.12	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
Unchecked	IC50	=	7900.0	nM	5.1	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812
HEK-293T	IC50	=	9800.0	nM	5.01	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	34303812

PubMed	DOI	Target Context	# Activities
25127463	10.1016/j.bmc.2014.07.030	Trypanosoma cruzi	1
25127463	10.1016/j.bmc.2014.07.030	Vero	1
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