Compound Detail

CHEMBL2392985

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CN(C)CC(O)COc1ccc2c(c1)C(=O)c1cc(OCC(O)CN(C)C)ccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392985
Phase	Preclinical
Structure Type	MOL
InChI Key	SIJIWISRHBKZRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

1.50

ALogP

HBA

HBD

82.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.93	4.93	11730.0	1
A549 CHEMBL392	IC50	4.9	4.9	12580.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.74	4.74	18310.0	1
Vero CHEMBL391	IC50	4.68	4.68	20950.0	1
HEK-293T CHEMBL3706568	IC50	4.55	4.55	28260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	11730.0	nM	4.93	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	23665799
A549	IC50	=	12580.0	nM	4.9	Anticancer activity against human A549 cells after 48 hrs by MTT assay	23665799
NON-PROTEIN TARGET	IC50	=	18310.0	nM	4.74	Anticancer activity against human Hep3B cells after 48 hrs by MTT assay	23665799
Vero	IC50	=	20950.0	nM	4.68	Cytotoxicity against African green monkey Vero cells after 48 hrs by MTT assay	23665799
HEK-293T	IC50	=	28260.0	nM	4.55	Cytotoxicity against human HEK293T cells after 48 hrs by MTT assay	23665799

PubMed	DOI	Target Context	# Activities
23665799	10.1016/j.ejmech.2013.03.050	HEK-293T	1
23665799	10.1016/j.ejmech.2013.03.050	Vero	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