Compound Detail

CHEMBL4462575

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462575
Phase	Preclinical
Structure Type	MOL
InChI Key	FHKSLRDZIWFKOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

3.62

ALogP

HBA

HBD

84.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.74	4.74	18340.0	1
A-375 CHEMBL613859	IC50	4.7	4.7	20080.0	1
A549 CHEMBL392	IC50	4.49	4.49	32140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	18340.0	nM	4.74	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31228810
A-375	IC50	=	20080.0	nM	4.7	Antiproliferative activity against human A375 cells assessed as reduction in cel...	31228810
A549	IC50	=	32140.0	nM	4.49	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31228810

PubMed	DOI	Target Context	# Activities
31228810	10.1016/j.ejmech.2019.06.021	PI3-kinase p110-delta/p85-alpha	2
31228810	10.1016/j.ejmech.2019.06.021	Serine/threonine-protein kinase mTOR	1
31228810	10.1016/j.ejmech.2019.06.021	A549	1
31228810	10.1016/j.ejmech.2019.06.021	HeLa	1
31228810	10.1016/j.ejmech.2019.06.021	HCT-116	1
31228810	10.1016/j.ejmech.2019.06.021	HepG2	1
31228810	10.1016/j.ejmech.2019.06.021	A-375	1
31228810	10.1016/j.ejmech.2019.06.021	MCF7	1

Data from ChEMBL 36 via Core Engine