Compound Detail
CHEMBL192116
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COc1cc2c(cc1OC)C(C(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
Basic Information
| ChEMBL ID | CHEMBL192116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZJRQDUCFNDXRI-XJKSGNHDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
2.02
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.36 | 6.36 | 439.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 47.0 | nM | 7.33 | Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV] | 15927466 |
| Dipeptidyl peptidase 8 | IC50 | = | 439.0 | nM | 6.36 | Inhibitory concentration against Dipeptidylpeptidase 8 | 15927466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15927466 | 10.1016/j.bmcl.2005.04.051 | Dipeptidyl peptidase 4 | 1 |
| 15927466 | 10.1016/j.bmcl.2005.04.051 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine