Compound Detail

CHEMBL3394716

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O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2ccncc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3394716
Phase	Preclinical
Structure Type	MOL
InChI Key	HVRSBMCJBCVOPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

2.71

ALogP

HBA

HBD

98.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.49	7.4367	32.2	3
A2780 CHEMBL614004	IC50	7.06	7.06	87.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	IC50	=	32.2	nM	7.49	Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff...	-
Nicotinamide phosphoribosyltransferase	IC50	=	32.2	nM	7.49	Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff...	-
Nicotinamide phosphoribosyltransferase	IC50	=	47.0	nM	7.33	Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R...	25556090
A2780	IC50	=	87.0	nM	7.06	Antiproliferative activity against human A2780 cells after 72 hrs by SRB method	25556090

PubMed	DOI	Target Context	# Activities
25556090	10.1016/j.bmcl.2014.12.026	A2780	2
25556090	10.1016/j.bmcl.2014.12.026	MDCK	2
25556090	10.1016/j.bmcl.2014.12.026	Nicotinamide phosphoribosyltransferase	1
25556090	10.1016/j.bmcl.2014.12.026	No relevant target	1

Data from ChEMBL 36 via Core Engine