Compound Detail
CHEMBL1814752
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N[C@@H](CC(=O)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1814752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIJXEXMQOLNUMM-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1851878 |
| Active Moiety | CHEMBL1851878 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.5
MW (Da)
4.06
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.56 | 6.56 | 278.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 278.0 | nM | 6.56 | Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nit... | 21711053 |
| Unchecked | IC50 | = | 680.0 | nM | 6.17 | Inhibition of bovine testes DPP9 assessed as pNA release from Ala-Pro- p-nitroan... | 21711053 |
| Dipeptidyl peptidase 2 | IC50 | = | 17300.0 | nM | 4.76 | 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