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Compound Detail

CHEMBL520067

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C[C@@H](c1nc(-c2ccc(OC(F)(F)F)cc2)no1)[C@H](N)Cc1cc(F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520067
Phase Preclinical
Structure Type MOL
InChI Key JTABHRJTJJEDDB-QLJPJBMISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
4.59
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.60
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 C19H16F5N3O2
MW 413.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 4400.0 nM 5.36 Inhibition of DPP4 18524582

Literature References

PubMed DOI Target Context # Activities
18524582 10.1016/j.bmcl.2008.05.061 Dipeptidyl peptidase 4 1
18524582 10.1016/j.bmcl.2008.05.061 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine