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Compound Detail

CHEMBL1779709

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CC(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779709
Phase Preclinical
Structure Type MOL
InChI Key UNMSUDXXSSQFQK-MLGOLLRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
1.12
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24F3N3O3
MW 387.40
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 2.2 nM 8.66 Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1... 21570283

Literature References

PubMed DOI Target Context # Activities
21570283 10.1016/j.bmcl.2011.04.029 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine