Compound Detail
CHEMBL166052
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CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL166052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBIUJOVPCQRKKW-KKASSDGMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
2.97
ALogP
5
HBA
4
HBD
134.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 16.0 | nM | 7.8 | Evaluated for inhibitory activity against HIV-1 protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80673-3 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | CV-1 | 1 |
Data from ChEMBL 36 via Core Engine