Compound Detail

CHEMBL3612197

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CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3612197
Phase	Preclinical
Structure Type	MOL
InChI Key	KMPJGKNDCOTNMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

577.1

MW (Da)

5.41

ALogP

HBA

HBD

116.3

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.15	6.15	710.0	1
HCT-116 CHEMBL394	IC50	6.04	6.04	920.0	1
U-87 MG CHEMBL614247	IC50	5.86	5.86	1390.0	1
A549 CHEMBL392	IC50	5.28	5.28	5260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	710.0	nM	6.15	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ...	26321603
HCT-116	IC50	=	920.0	nM	6.04	Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT...	26321603
U-87 MG	IC50	=	1390.0	nM	5.86	Antiproliferative activity against human U87MG cells incubated for 72 hrs by MTT...	26321603
A549	IC50	=	5260.0	nM	5.28	Antiproliferative activity against human A549 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