Compound Detail

CHEMBL455014

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CCCCSc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL455014
Phase	Preclinical
Structure Type	MOL
InChI Key	JJDYQYSPOPMSEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.5

MW (Da)

3.89

ALogP

HBA

HBD

40.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.58	5.4067	2600.0	3
HT-29 CHEMBL384	IC50	5.52	5.41	3000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2600.0	nM	5.58	Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol...	18644732
HT-29	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur...	18644732
MCF7	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur...	18644732
HT-29	IC50	=	4300.0	nM	5.37	Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur...	18644732
HT-29	IC50	=	4600.0	nM	5.34	Antiproliferative activity against human HT29 cells after 72 hrs by crystal viol...	18644732
MCF7	IC50	=	5700.0	nM	5.24	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