Compound Detail

CHEMBL2392994

Enter ChEMBL ID:

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

CC(C)NCCOc1ccc2c(c1)C(=O)c1cc(OCCNC(C)C)ccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392994
Phase	Preclinical
Structure Type	MOL
InChI Key	HBZFUBZNVHAFGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

3.65

ALogP

HBA

HBD

59.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.76	5.76	1720.0	1
A549 CHEMBL392	IC50	5.61	5.61	2430.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.05	5.05	8890.0	1
HEK-293T CHEMBL3706568	IC50	4.86	4.86	13810.0	1
Vero CHEMBL391	IC50	4.83	4.83	14760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1720.0	nM	5.76	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	23665799
A549	IC50	=	2430.0	nM	5.61	Anticancer activity against human A549 cells after 48 hrs by MTT assay	23665799
NON-PROTEIN TARGET	IC50	=	8890.0	nM	5.05	Anticancer activity against human Hep3B cells after 48 hrs by MTT assay	23665799
HEK-293T	IC50	=	13810.0	nM	4.86	Cytotoxicity against human HEK293T cells after 48 hrs by MTT assay	23665799
Vero	IC50	=	14760.0	nM	4.83	Cytotoxicity against African green monkey Vero cells after 48 hrs by MTT assay	23665799

PubMed	DOI	Target Context	# Activities
23665799	10.1016/j.ejmech.2013.03.050	Vero	1
23665799	10.1016/j.ejmech.2013.03.050	HEK-293T	1
23665799	10.1016/j.ejmech.2013.03.050	NON-PROTEIN TARGET	1
23665799	10.1016/j.ejmech.2013.03.050	A549	1
23665799	10.1016/j.ejmech.2013.03.050	HeLa	1

Data from ChEMBL 36 via Core Engine