Compound Detail
CHEMBL3798441
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C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3798441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDXZOWGSVDNLMU-LRIFENCASA-N |
| Parent Compound | CHEMBL3800717 |
| Active Moiety | CHEMBL3800717 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
2.68
ALogP
5
HBA
1
HBD
93.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of bovine testes DPP9 using Ala-Pro-p-nitroanilide as substrate prein... | - |
| Dipeptidyl peptidase 8 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells... | - |
| Dipeptidyl peptidase 2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as subst... | - |
| Dipeptidyl peptidase 4 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as subst... | - |
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