Compound Detail

CHEMBL3394717

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O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2cnccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3394717
Phase	Preclinical
Structure Type	MOL
InChI Key	MCVGFFWNPOEQQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

2.45

ALogP

HBA

HBD

101.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	7.33	7.33	47.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.06	7.0067	88.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	47.0	nM	7.33	Antiproliferative activity against human A2780 cells after 72 hrs by SRB method	25556090
Nicotinamide phosphoribosyltransferase	IC50	=	88.0	nM	7.06	Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R...	25556090
Nicotinamide phosphoribosyltransferase	IC50	=	104.0	nM	6.98	Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff...	-
Nicotinamide phosphoribosyltransferase	IC50	=	104.0	nM	6.98	Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff...	-

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