Compound Detail
CHEMBL99336
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C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL99336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYIDPTWMZFMUKR-VUCAYNMSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
565.8
MW (Da)
3.52
ALogP
8
HBA
3
HBD
100.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.28 | nM | 9.55 | In vitro inhibition of HIV-1 protease. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00507-P | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/0960-894X(95)00507-P | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine