Compound Detail

CHEMBL467188

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CN(C)CCN1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL467188
Phase	Preclinical
Structure Type	MOL
InChI Key	RGIZPGILROHVQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

4.29

ALogP

HBA

HBD

40.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.89	5.5333	1300.0	3
MCF7 CHEMBL387	IC50	5.77	5.47	1700.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur...	18644732
MCF7	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur...	18644732
MCF7	IC50	=	3400.0	nM	5.47	Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol...	18644732
HT-29	IC50	=	4100.0	nM	5.39	Antiproliferative activity against human HT29 cells after 72 hrs by crystal viol...	18644732
HT-29	IC50	=	4800.0	nM	5.32	Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur...	18644732
MCF7	IC50	=	6700.0	nM	5.17	Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur...	18644732

PubMed	DOI	Target Context	# Activities
18644732	10.1016/j.bmc.2008.06.052	MCF7	3
18644732	10.1016/j.bmc.2008.06.052	HT-29	3
18644732	10.1016/j.bmc.2008.06.052	DNA	3
18644732	10.1016/j.bmc.2008.06.052	Unchecked	1
18644732	10.1016/j.bmc.2008.06.052	HeLa	1

Data from ChEMBL 36 via Core Engine