Compound Detail
CHEMBL1230826
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CC(C)(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2CN)N1
Basic Information
| ChEMBL ID | CHEMBL1230826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSZIDSCIKNQFGX-RYRKJORJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.13
ALogP
5
HBA
3
HBD
104.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 3.8 | nM | 8.42 | Inhibition of dipeptidyl peptidase 4 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0455-6 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine