Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3899179

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)C[C@@H](CO)NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3899179
Phase Preclinical
Structure Type MOL
InChI Key LXHVQOVXCAZNPJ-FQEVSTJZSA-N
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.37
ALogP
3
HBA
3
HBD
81.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O3
MW 381.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 7.18
Ki 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 Ki 7.72 7.72 19.0 1
PC-3
CHEMBL390
 IC50 7.18 7.18 66.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 6.08 6.08 837.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 115.0 mL.min-1.kg-1 Mus musculus
CL 56.67 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase Ki = 19.0 nM 7.72 Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin... 28610984
PC-3 IC50 = 66.0 nM 7.18 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 28610984
Nicotinamide phosphoribosyltransferase IC50 = 837.0 nM 6.08 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P... -

Literature References

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