Compound Detail
CHEMBL1814633
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N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL1814633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKIQFLSGMMYCGS-SANMLTNESA-N |
4
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.46
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 18 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.92 | 7.8967 | 12.0 | 3 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.08 | 6.3867 | 84.0 | 3 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 8 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nit... | 21711053 |
| Dipeptidyl peptidase 8 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells... | - |
| Dipeptidyl peptidase 8 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of DPP8 | 21711053 |
| Dipeptidyl peptidase 9 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of DPP9 | 21711053 |
| Unchecked | IC50 | = | 84.0 | nM | 7.08 | Inhibition of bovine testes DPP9 assessed as pNA release from Ala-Pro- p-nitroan... | 21711053 |
| Unchecked | IC50 | = | 84.0 | nM | 7.08 | Inhibition of bovine testes DPP9 using Ala-Pro-p-nitroanilide as substrate prein... | - |
| Prolyl endopeptidase FAP | IC50 | = | 2200.0 | nM | 5.66 | EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... | - |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | EnPlex (purified enzyme activity assay): This assay is described in Bachovchin e... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 4 | 2 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 2 | 2 |
| - | 10.1039/C5MD00454C | Unchecked | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 8 | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| 37721854 | 10.1021/acs.jmedchem.3c00609 | THP-1 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 38593588 | 10.1016/j.ejmech.2024.116389 | Unchecked | 1 |
| 37721854 | 10.1021/acs.jmedchem.3c00609 | HL-60 | 1 |
| - | 10.1039/C5MD00454C | Prolyl endopeptidase FAP | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 2 | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 4 | 1 |
| - | 10.1039/C5MD00454C | Dipeptidyl peptidase 8 | 1 |
| 21711053 | 10.1021/jm200383j | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine