Compound Detail

CHEMBL4462789

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Cc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462789
Phase	Preclinical
Structure Type	MOL
InChI Key	GUJFKQHDGDZKNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.5

MW (Da)

5.66

ALogP

HBA

HBD

75.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.49	4.49	32060.0	1
HCT-116 CHEMBL394	IC50	4.45	4.45	35620.0	1
A-375 CHEMBL613859	IC50	4.44	4.44	36190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	32060.0	nM	4.49	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31228810
HCT-116	IC50	=	35620.0	nM	4.45	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31228810
A-375	IC50	=	36190.0	nM	4.44	Antiproliferative activity against human A375 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