Compound Detail

CHEMBL4869053

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Cc1cc2[nH]c3c(c2cc1C)C(=O)c1ccccc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4869053
Phase	Preclinical
Structure Type	MOL
InChI Key	PHSGVBBMSRJCDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.3

MW (Da)

3.56

ALogP

HBA

HBD

49.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.38	5.38	4200.0	1
Unchecked CHEMBL612545	IC50	5.21	5.21	6100.0	1
MDA-MB-231 CHEMBL400	IC50	5.2	5.2	6300.0	1
HEK-293T CHEMBL3706568	IC50	5.16	5.16	7000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4200.0	nM	5.38	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
Unchecked	IC50	=	6100.0	nM	5.21	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812
MDA-MB-231	IC50	=	6300.0	nM	5.2	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
HEK-293T	IC50	=	7000.0	nM	5.16	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	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