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Compound Detail

CHEMBL3127523

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O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127523
Phase Preclinical
Structure Type MOL
InChI Key YZIMXTAOHPREEJ-VQTJNVASSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.66
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.74
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 C21H18N2O3S
MW 378.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 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 IC50 = 1300.0 nM 5.89 Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... 24405419

Literature References

PubMed DOI Target Context # Activities
24405419 10.1021/jm4015108 A2780 2
24405419 10.1021/jm4015108 No relevant target 1
24405419 10.1021/jm4015108 Liver microsome 1
24405419 10.1021/jm4015108 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine