Compound Detail
CHEMBL3799074
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CC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3799074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKWIRXQSMSQMFS-AJPVDBLTSA-N |
| Parent Compound | CHEMBL3800732 |
| Active Moiety | CHEMBL3800732 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
0.73
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2840.0 | nM | 5.55 | Inhibition of bovine testes DPP9 using Ala-Pro-p-nitroanilide as substrate prein... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as subst... | - |
| Dipeptidyl peptidase 8 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00454C | Unchecked | 2 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 8 | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 4 | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine