Compound Detail
CHEMBL1814754
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Cl.N[C@@H](CC(=O)N1CCC[C@H]1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL1814754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJRMNLZRNCHYGS-PNHSAAKESA-N |
| Parent Compound | CHEMBL1851913 |
| Active Moiety | CHEMBL1851913 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
601.7
MW (Da)
3.45
ALogP
5
HBA
1
HBD
90.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nit... | 21711053 |
| Unchecked | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of bovine testes DPP9 assessed as pNA release from Ala-Pro- p-nitroan... | 21711053 |
| Dipeptidyl peptidase 2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-n... | 21711053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 8 | 1 |
| 21711053 | 10.1021/jm200383j | Unchecked | 1 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 4 | 1 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine