Compound Detail
CHEMBL3798277
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N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3798277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQNVAVPBJUUWAB-FTBISJDPSA-N |
| Parent Compound | CHEMBL3800727 |
| Active Moiety | CHEMBL3800727 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
2.45
ALogP
6
HBA
1
HBD
95.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells... | - |
| Unchecked | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of bovine testes DPP9 using Ala-Pro-p-nitroanilide as substrate prein... | - |
| Dipeptidyl peptidase 2 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of DPP2 in human seminal plasma using Lys-Ala-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