Compound Detail
CHEMBL333924
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CCC(C1=C(O)OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL333924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISFVZYLEJUPXFH-JTNWUBTKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
5.06
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.52
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 23.0 | nM | 7.64 | Inhibitory activity against HIV-1 protease in tandem assay. | 9719600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719600 | 10.1021/jm9802158 | H9 | 2 |
| 9719600 | 10.1021/jm9802158 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine