Compound Detail

CHEMBL2043187

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2043187
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYQRYOSMGPCYLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.4

MW (Da)

5.54

ALogP

HBA

HBD

51.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SH-SY5Y CHEMBL614910	IC50	5.66	5.66	2170.0	1
HCT-116 CHEMBL394	IC50	5.42	5.42	3800.0	1
SGC-7901 CHEMBL614909	IC50	5.04	5.04	9210.0	1
HeLa CHEMBL399	IC50	4.9	4.9	12480.0	1
DU-145 CHEMBL613508	IC50	4.71	4.71	19530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SH-SY5Y	IC50	=	2170.0	nM	5.66	Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTT assay	22633834
HCT-116	IC50	=	3800.0	nM	5.42	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	22633834
SGC-7901	IC50	=	9210.0	nM	5.04	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22633834
HeLa	IC50	=	12480.0	nM	4.9	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	22633834
DU-145	IC50	=	19530.0	nM	4.71	Cytotoxicity against human DU145 cells after 72 hrs by MTT assay	22633834

PubMed	DOI	Target Context	# Activities
22633834	10.1016/j.ejmech.2012.04.039	HCT-116	8
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