Compound Detail

CHEMBL2043195

Enter ChEMBL ID:

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

COc1ccc(-c2coc3cc(OCc4ccc(C)cc4)ccc3c2=O)cc1N(CCCl)CCCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2043195
Phase	Preclinical
Structure Type	MOL
InChI Key	HFPDLPSOSRNHGB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.4

MW (Da)

6.64

ALogP

HBA

HBD

51.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SGC-7901 CHEMBL614909	IC50	5.11	5.11	7730.0	1
HCT-116 CHEMBL394	IC50	5.03	5.03	9410.0	1
HeLa CHEMBL399	IC50	4.9	4.9	12630.0	1
DU-145 CHEMBL613508	IC50	4.73	4.73	18760.0	1
SH-SY5Y CHEMBL614910	IC50	4.3	4.3	49930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SGC-7901	IC50	=	7730.0	nM	5.11	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22633834
HCT-116	IC50	=	9410.0	nM	5.03	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	22633834
HeLa	IC50	=	12630.0	nM	4.9	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	22633834
DU-145	IC50	=	18760.0	nM	4.73	Cytotoxicity against human DU145 cells after 72 hrs by MTT assay	22633834
SH-SY5Y	IC50	=	49930.0	nM	4.3	Cytotoxicity against human SH-SY5Y 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