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Compound Detail

CHEMBL2425062

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N[C@H]1C[C@@H](n2cc3cnc(C4CC4)nc3c2)CO[C@@H]1c1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425062
Phase Preclinical
Structure Type MOL
InChI Key JHKIZAUXJSBIHB-JLBUNGTFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.76
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N4O
MW 388.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.85 6.85 140.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 140.0 nM 6.85 Inhibition of human DPP4 23972441
Dipeptidyl peptidase 2 IC50 = 160.0 nM 6.8 Inhibition of QPP (unknown origin) 23972441

Literature References

PubMed DOI Target Context # Activities
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 2 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine