Compound Detail

CHEMBL3937583

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CCCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3937583
Phase	Preclinical
Structure Type	MOL
InChI Key	DVBVLUALSNPPML-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

3.37

ALogP

HBA

HBD

61.4

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.84

Ki 1 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	6.98	6.98	104.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	6.84	6.715	146.0	2
PC-3 CHEMBL390	IC50	6.06	6.06	880.0	1

Parameter	Value	Units	Species
CL	71.67	mL.min-1.kg-1	Mus musculus
CL	56.67	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	Ki	=	104.0	nM	6.98	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
Nicotinamide phosphoribosyltransferase	IC50	=	146.0	nM	6.84	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-
Nicotinamide phosphoribosyltransferase	IC50	=	258.0	nM	6.59	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-
PC-3	IC50	=	880.0	nM	6.06	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	28610984

PubMed	DOI	Target Context	# Activities
28610984	10.1016/j.bmcl.2017.06.018	Liver	2
28610984	10.1016/j.bmcl.2017.06.018	Nicotinamide phosphoribosyltransferase	1
28610984	10.1016/j.bmcl.2017.06.018	PC-3	1
28610984	10.1016/j.bmcl.2017.06.018	No relevant target	1

Data from ChEMBL 36 via Core Engine