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Compound Detail

CHEMBL2420644

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O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(-c2cccnc2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420644
Phase Preclinical
Structure Type MOL
InChI Key WCFGRHVNWGEBQF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.23
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.50
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 C22H18N4O3S
MW 418.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 43.0 nM 7.37 Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escheric... 23859118

Literature References

PubMed DOI Target Context # Activities
23859118 10.1021/jm4008664 Liver 2
23859118 10.1021/jm4008664 A2780 1
23859118 10.1021/jm4008664 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine