Compound Detail

CHEMBL3918436

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CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3918436
Phase	Preclinical
Structure Type	MOL
InChI Key	DBKYNAIPHBZCGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.4

MW (Da)

3.41

ALogP

HBA

HBD

74.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.21

Ki 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	7.24	7.24	57.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.21	7.155	62.1	2
PC-3 CHEMBL390	IC50	6.14	6.14	730.0	1

Parameter	Value	Units	Species
CL	1250.0	mL.min-1.kg-1	Mus musculus
CL	216.67	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	Ki	=	57.0	nM	7.24	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
Nicotinamide phosphoribosyltransferase	IC50	=	62.1	nM	7.21	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-
Nicotinamide phosphoribosyltransferase	IC50	=	79.4	nM	7.1	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-
PC-3	IC50	=	730.0	nM	6.14	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

Data from ChEMBL 36 via Core Engine