Compound Detail

CHEMBL3612196

Enter ChEMBL ID:

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

O=C(Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1)NC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3612196
Phase	Preclinical
Structure Type	MOL
InChI Key	WFCYKYWPNDNUOI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.0

MW (Da)

5.24

ALogP

HBA

HBD

113.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.99	5.99	1030.0	1
MCF7 CHEMBL387	IC50	5.96	5.96	1090.0	1
HCT-116 CHEMBL394	IC50	5.76	5.76	1750.0	1
U-87 MG CHEMBL614247	IC50	5.76	5.76	1720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1030.0	nM	5.99	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	26321603
MCF7	IC50	=	1090.0	nM	5.96	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	26321603
HCT-116	IC50	=	1750.0	nM	5.76	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	26321603
U-87 MG	IC50	=	1720.0	nM	5.76	Antiproliferative activity against human U87MG cells incubated for 72 hrs by MTT...	26321603

PubMed	DOI	Target Context	# Activities
26321603	10.1016/j.bmc.2015.08.013	MCF7	1
26321603	10.1016/j.bmc.2015.08.013	HCT-116	1
26321603	10.1016/j.bmc.2015.08.013	U-87 MG	1
26321603	10.1016/j.bmc.2015.08.013	A549	1

Data from ChEMBL 36 via Core Engine