Compound Detail

CHEMBL3943749

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O=C(Nc1ccc(C2CCN(C(=O)c3ccccc3)CC2)cc1)N1Cc2ccccc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3943749
Phase	Preclinical
Structure Type	MOL
InChI Key	XRFWLMVWJUUUBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

5.25

ALogP

HBA

HBD

52.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.84

Ki 1 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	9.0	9.0	1.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	8.84	8.84	1.4	1
PC-3 CHEMBL390	IC50	8.55	8.55	2.8	1

Parameter	Value	Units	Species
CL	983.33	mL.min-1.kg-1	Mus musculus
CL	183.33	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	Ki	=	1.0	nM	9.0	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
Nicotinamide phosphoribosyltransferase	IC50	=	1.45	nM	8.84	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P...	-
PC-3	IC50	=	2.8	nM	8.55	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