Compound Detail
CHEMBL219434
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Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H](N)C(=O)N2CC[C@H](F)C2)n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL219434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAGRBNRVILIBRV-NZZVAKLFSA-N |
| Parent Compound | CHEMBL1182200 |
| Active Moiety | CHEMBL1182200 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
2.23
ALogP
7
HBA
1
HBD
119.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of DPP4 | 16919457 |
| Dipeptidyl peptidase 2 | IC50 | = | 2920.0 | nM | 5.54 | Inhibition of QPP | 16919457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 4 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 2 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 9 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine