Compound Detail

CHEMBL2043192

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COc1ccc(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1N(CCCl)CCCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2043192
Phase	Preclinical
Structure Type	MOL
InChI Key	KOHHSBFUAAHMAP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.4

MW (Da)

6.10

ALogP

HBA

HBD

51.9

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SH-SY5Y CHEMBL614910	IC50	5.28	5.28	5250.0	1
DU-145 CHEMBL613508	IC50	4.92	4.92	12150.0	1
HCT-116 CHEMBL394	IC50	4.86	4.86	13790.0	1
HeLa CHEMBL399	IC50	4.74	4.74	18020.0	1
SGC-7901 CHEMBL614909	IC50	4.7	4.7	19790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SH-SY5Y	IC50	=	5250.0	nM	5.28	Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay	22633834
DU-145	IC50	=	12150.0	nM	4.92	Cytotoxicity against human DU145 cells after 72 hrs by MTT assay	22633834
HCT-116	IC50	=	13790.0	nM	4.86	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	22633834
HeLa	IC50	=	18020.0	nM	4.74	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	22633834
SGC-7901	IC50	=	19790.0	nM	4.7	Cytotoxicity against human SGC7901 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