Compound Detail

CHEMBL2392988

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O=C1c2cc(OCC(O)CN3CCCCC3)ccc2-c2ccc(OCC(O)CN3CCCCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392988
Phase	Preclinical
Structure Type	MOL
InChI Key	AYLRLFLBKHFFEE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.6

MW (Da)

3.35

ALogP

HBA

HBD

82.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.85	5.85	1400.0	1
HeLa CHEMBL399	IC50	5.74	5.74	1820.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.17	5.17	6760.0	1
Vero CHEMBL391	IC50	4.89	4.89	13010.0	1
HEK-293T CHEMBL3706568	IC50	4.75	4.75	17950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1400.0	nM	5.85	Anticancer activity against human A549 cells after 48 hrs by MTT assay	23665799
HeLa	IC50	=	1820.0	nM	5.74	Anticancer activity against human HeLa cells after 48 hrs by MTT assay	23665799
NON-PROTEIN TARGET	IC50	=	6760.0	nM	5.17	Anticancer activity against human Hep3B cells after 48 hrs by MTT assay	23665799
Vero	IC50	=	13010.0	nM	4.89	Cytotoxicity against African green monkey Vero cells after 48 hrs by MTT assay	23665799
HEK-293T	IC50	=	17950.0	nM	4.75	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	HeLa	1
23665799	10.1016/j.ejmech.2013.03.050	A549	1

Data from ChEMBL 36 via Core Engine