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Compound Detail

CHEMBL2420661

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O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cccnc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420661
Phase Preclinical
Structure Type MOL
InChI Key ZAHSLUXLWYTCJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.40
ALogP
5
HBA
1
HBD
79.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O3S2
MW 415.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.14

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 8.0 nM 8.1 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