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Compound Detail

CHEMBL2419508

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O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419508
Phase Preclinical
Structure Type MOL
InChI Key HVOYCRDUPXJFLU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.74
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O3S
MW 392.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 7.92
Ki 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.92 7.92 12.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 Ki 6.31 6.31 487.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3666.67 mL.min-1.kg-1 Mus musculus
CL 650.0 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 = 12.0 nM 7.92 Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prio... 23899614
Nicotinamide phosphoribosyltransferase Ki = 487.0 nM 6.31 Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin... 28610984

Literature References

PubMed DOI Target Context # Activities
23899614 10.1016/j.bmcl.2013.06.090 A2780 2
28610984 10.1016/j.bmcl.2017.06.018 Liver 2
23899614 10.1016/j.bmcl.2013.06.090 No relevant target 1
23899614 10.1016/j.bmcl.2013.06.090 Nicotinamide phosphoribosyltransferase 1
28610984 10.1016/j.bmcl.2017.06.018 Nicotinamide phosphoribosyltransferase 1
28610984 10.1016/j.bmcl.2017.06.018 PC-3 1

Data from ChEMBL 36 via Core Engine