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Compound Detail

CHEMBL3892230

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CC(C)(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892230
Phase Preclinical
Structure Type MOL
InChI Key GQRPEDRWVAQPHE-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
4.40
ALogP
2
HBA
2
HBD
61.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O2
MW 365.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 7.71
Ki 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 Ki 7.85 7.85 14.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.71 7.71 19.7 1
PC-3
CHEMBL390
 IC50 7.68 7.68 21.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 145.0 mL.min-1.kg-1 Mus musculus
CL 216.67 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 = 14.0 nM 7.85 Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin... 28610984
Nicotinamide phosphoribosyltransferase IC50 = 19.7 nM 7.71 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P... -
PC-3 IC50 = 21.0 nM 7.68 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 28610984

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