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Compound Detail

CHEMBL3260316

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CC(C)CCN(C(=O)COc1ccccc1)c1ncc(C(=O)NCCCn2ccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260316
Phase Preclinical
Structure Type MOL
InChI Key RPFABYKFPAIDRU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.62
ALogP
7
HBA
1
HBD
89.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N5O3S
MW 455.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.90

Activity Summary

IC50 2 meas. best 9.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 9.76 9.76 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 0.174 nM 9.76 Inhibition of recombinant human C-terminally His-tagged NAMPT by TR-FRET assay i... 24900822
Nicotinamide phosphoribosyltransferase IC50 = 0.174 nM 9.76 Inhibition of NAMPT (unknown origin) 37413882

Literature References

PubMed DOI Target Context # Activities
24900822 10.1021/ml500046t Nicotinamide phosphoribosyltransferase 1
37413882 10.1016/j.ejmech.2023.115607 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine