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Compound Detail

CHEMBL3098609

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N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098609
Phase Preclinical
Structure Type MOL
InChI Key OSHZYJJYBZWSLR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
3.85
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.32
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 C21H16F3N5O3S
MW 475.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.66 8.66 2.2 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.36 8.285 4.4 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 136359.06 ng.hr.mL-1 Mus musculus
Cmax 47900.0 nM Mus musculus
T1/2 2.16 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2.2 nM 8.66 Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... 24279990
Nicotinamide phosphoribosyltransferase IC50 = 4.4 nM 8.36 Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubate... 24279990
Nicotinamide phosphoribosyltransferase IC50 = 6.2 nM 8.21 Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in ... -

Literature References

PubMed DOI Target Context # Activities
24279990 10.1016/j.bmcl.2013.11.006 Mus musculus 5
24279990 10.1016/j.bmcl.2013.11.006 A2780 4
24279990 10.1016/j.bmcl.2013.11.006 ADMET 1
24279990 10.1016/j.bmcl.2013.11.006 Liver microsome 1
24279990 10.1016/j.bmcl.2013.11.006 No relevant target 1
24279990 10.1016/j.bmcl.2013.11.006 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine