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Compound Detail

CHEMBL1801551

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C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccc(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801551
Phase Preclinical
Structure Type MOL
InChI Key RESQSVVDRLANLS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
3.95
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25FN4O2
MW 468.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 250.0 nM 6.6 Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nic... 21080724

Literature References

PubMed DOI Target Context # Activities
21080724 10.1021/jm101145b Nicotinamide phosphoribosyltransferase 2
21080724 10.1021/jm101145b HCT-116 1

Data from ChEMBL 36 via Core Engine