Compound Detail

CHEMBL3950120

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CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3950120
Phase	Preclinical
Structure Type	MOL
InChI Key	RAGISRBXAKSBCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

4.01

ALogP

HBA

HBD

61.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.8

Ki 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	7.96	7.96	11.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.8	7.8	15.7	1
PC-3 CHEMBL390	IC50	7.42	7.42	38.0	1

Parameter	Value	Units	Species
CL	816.67	mL.min-1.kg-1	Mus musculus
CL	250.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	Ki	=	11.0	nM	7.96	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
Nicotinamide phosphoribosyltransferase	IC50	=	15.7	nM	7.8	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-
PC-3	IC50	=	38.0	nM	7.42	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