Compound Detail
CHEMBL503401
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COCCOCOCCOC2)cc1
Basic Information
| ChEMBL ID | CHEMBL503401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMNORLPANFVGMK-URLMMPGGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
2.45
ALogP
10
HBA
2
HBD
142.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Gag-Pol polyprotein CHEMBL3638331 | Ki | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 6.3 | nM | 8.2 | Inhibition of HIV1 protease | 18783203 |
| Gag-Pol polyprotein | Ki | = | 6.3 | nM | 8.2 | Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described b... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18783203 | 10.1021/jm8004543 | Protease | 1 |
| 18783203 | 10.1021/jm8004543 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine