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Compound Detail

CHEMBL3922276

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O=C(Nc1ccc(C2=CCN(C(=O)c3ccccc3)CC2)cc1)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3922276
Phase Preclinical
Structure Type MOL
InChI Key PSTGFUAJRVBSAV-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.16
ALogP
2
HBA
1
HBD
52.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O2
MW 423.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 8.38
Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 Ki 8.52 8.52 3.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.38 8.38 4.2 1
PC-3
CHEMBL390
 IC50 8.09 8.09 8.1 1

Pharmacokinetic Data

Parameter Value Units Species
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 = 3.0 nM 8.52 Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin... 28610984
Nicotinamide phosphoribosyltransferase IC50 = 4.2 nM 8.38 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Binding Assay : P... -
PC-3 IC50 = 8.1 nM 8.09 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

Data from ChEMBL 36 via Core Engine