Compound Detail

CHEMBL2392888

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CCN(CC)CC(O)COc1ccc(-c2coc3cc(OCC(O)CN(CC)CC)ccc3c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392888
Phase	Preclinical
Structure Type	MOL
InChI Key	MNKPMNNJDLHHPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

3.62

ALogP

HBA

HBD

95.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.6	4.6	24980.0	1
HeLa CHEMBL399	IC50	4.55	4.55	27840.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.52	4.52	30360.0	1
HEK-293T CHEMBL3706568	IC50	4.28	4.28	52870.0	1
Vero CHEMBL391	IC50	4.22	4.22	60110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	24980.0	nM	4.6	Anticancer activity against human A549 cells after 48 hrs by MTT assay	23665799
HeLa	IC50	=	27840.0	nM	4.55	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	23665799
NON-PROTEIN TARGET	IC50	=	30360.0	nM	4.52	Anticancer activity against human Hep3B cells after 48 hrs by MTT assay	23665799
HEK-293T	IC50	=	52870.0	nM	4.28	Cytotoxicity against human HEK293T cells after 48 hrs by MTT assay	23665799
Vero	IC50	=	60110.0	nM	4.22	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	HeLa	1
23665799	10.1016/j.ejmech.2013.03.050	A549	1

Data from ChEMBL 36 via Core Engine