Compound Detail
CHEMBL1814741
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N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1814741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCQQEKFOEHQGST-JIPBPXDQSA-N |
| Parent Compound | CHEMBL1851780 |
| Active Moiety | CHEMBL1851780 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.1
MW (Da)
3.83
ALogP
4
HBA
1
HBD
69.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | Ki | = | 6.5 | nM | 8.19 | Competitive inhibition of recombinant human DPP8 assessed as pNA release from Al... | 21711053 |
| Dipeptidyl peptidase 8 | IC50 | = | 9.9 | nM | 8.0 | Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nit... | 21711053 |
| Unchecked | Ki | = | 40.0 | nM | 7.4 | Competitive inhibition of bovine testes DPP9 assessed as pNA release from Ala-Pr... | 21711053 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of bovine testes DPP9 assessed as pNA release from Ala-Pro- p-nitroan... | 21711053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 8 | 2 |
| 21711053 | 10.1021/jm200383j | Unchecked | 2 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 4 | 1 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine