Compound Detail

CHEMBL3975643

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CCC(C)C(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3975643
Phase	Preclinical
Structure Type	MOL
InChI Key	ISGVOILXCPQWBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

4.65

ALogP

HBA

HBD

61.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.32

Ki 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	7.75	7.75	18.0	1
PC-3 CHEMBL390	IC50	7.32	7.32	48.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.29	7.29	51.9	1

Parameter	Value	Units	Species
CL	2783.33	mL.min-1.kg-1	Mus musculus
CL	633.33	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	Ki	=	18.0	nM	7.75	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
PC-3	IC50	=	48.0	nM	7.32	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	28610984
Nicotinamide phosphoribosyltransferase	IC50	=	51.9	nM	7.29	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-

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

Data from ChEMBL 36 via Core Engine