Compound Detail
CHEMBL474881
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@]3(CCCO3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL474881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAGHEYWNTBUEHR-FCVSFWEXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
4.14
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 3.7 | nM | 8.43 | Inhibition of HIV1 protease | 19323561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19323561 | 10.1021/jm900064c | Protease | 1 |
| 19323561 | 10.1021/jm900064c | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine