Compound Detail

CHEMBL3904786

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O=C(NCC1CCCOC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3904786
Phase	Preclinical
Structure Type	MOL
InChI Key	DJYQRWYKPRBBIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

3.39

ALogP

HBA

HBD

70.7

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.77

Ki 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	7.89	7.89	13.0	1
PC-3 CHEMBL390	IC50	7.77	7.77	17.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.74	7.74	18.2	1

Parameter	Value	Units	Species
CL	75.0	mL.min-1.kg-1	Mus musculus
CL	30.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	Ki	=	13.0	nM	7.89	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
PC-3	IC50	=	17.0	nM	7.77	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	28610984
Nicotinamide phosphoribosyltransferase	IC50	=	18.2	nM	7.74	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
28610984	10.1016/j.bmcl.2017.06.018	No relevant target	1

Data from ChEMBL 36 via Core Engine