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Compound Detail

CHEMBL2420633

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O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2nccn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420633
Phase Preclinical
Structure Type MOL
InChI Key MGVWDTNGPFPINJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
3.51
ALogP
6
HBA
1
HBD
93.4
PSA (Ų)
0.49
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 C21H15F3N4O3S
MW 460.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.13

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 9.0 9.0 1.0 1
A2780
CHEMBL614004
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 1.0 nM 9.0 Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escheric... 23859118
A2780 IC50 = 2.0 nM 8.7 Antiproliferative activity against human A2780 cells assessed as growth inhibiti... 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