Compound Detail

CHEMBL4867612

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O=C1c2cccc(O)c2C(=O)c2c1[nH]c1ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4867612
Phase	Preclinical
Structure Type	MOL
InChI Key	YNSYPTDILANWLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.2

MW (Da)

2.65

ALogP

HBA

HBD

70.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.57	5.535	2700.0	2
MCF7 CHEMBL387	IC50	5.52	5.52	3000.0	1
Unchecked CHEMBL612545	IC50	5.44	5.44	3600.0	1
HEK-293T CHEMBL3706568	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	2700.0	nM	5.57	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell surviv...	34303812
MCF7	IC50	=	3000.0	nM	5.52	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
MDA-MB-231	IC50	=	3200.0	nM	5.5	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
Unchecked	IC50	=	3600.0	nM	5.44	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812
HEK-293T	IC50	=	4000.0	nM	5.4	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	34303812

PubMed	DOI	Target Context	# Activities
34303812	10.1016/j.bmcl.2021.128274	MDA-MB-231	17
34303812	10.1016/j.bmcl.2021.128274	HEK-293T	1
34303812	10.1016/j.bmcl.2021.128274	MCF7	1
34303812	10.1016/j.bmcl.2021.128274	Unchecked	1
34303812	10.1016/j.bmcl.2021.128274	MCF-10A	1

Data from ChEMBL 36 via Core Engine