Compound Detail

CHEMBL2043186

Enter ChEMBL ID:

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

CCCCOc1ccc2c(=O)c(-c3ccc(OC)c(N(CCCl)CCCl)c3)coc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2043186
Phase	Preclinical
Structure Type	MOL
InChI Key	RSBQWMFUZLWMQB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.4

MW (Da)

5.93

ALogP

HBA

HBD

51.9

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.08	5.08	8280.0	1
HeLa CHEMBL399	IC50	4.93	4.93	11800.0	1
SGC-7901 CHEMBL614909	IC50	4.93	4.93	11780.0	1
SH-SY5Y CHEMBL614910	IC50	4.79	4.79	16280.0	1
HCT-116 CHEMBL394	IC50	4.77	4.77	17050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	8280.0	nM	5.08	Cytotoxicity against human DU145 cells after 72 hrs by MTT assay	22633834
SGC-7901	IC50	=	11780.0	nM	4.93	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22633834
HeLa	IC50	=	11800.0	nM	4.93	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	22633834
SH-SY5Y	IC50	=	16280.0	nM	4.79	Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay	22633834
HCT-116	IC50	=	17050.0	nM	4.77	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	22633834

PubMed	DOI	Target Context	# Activities
22633834	10.1016/j.ejmech.2012.04.039	HCT-116	1
22633834	10.1016/j.ejmech.2012.04.039	SH-SY5Y	1
22633834	10.1016/j.ejmech.2012.04.039	SGC-7901	1
22633834	10.1016/j.ejmech.2012.04.039	HeLa	1
22633834	10.1016/j.ejmech.2012.04.039	DU-145	1

Data from ChEMBL 36 via Core Engine