Compound Detail
CHEMBL161005
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCS(=O)(=O)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL161005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWYLJKYZDLQQHI-ZKMPZPQNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
2.23
ALogP
8
HBA
2
HBD
139.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Protease CHEMBL2366517 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1.2 | nM | 8.92 | Inhibitory activity against HIV-1 protease | 9871583 |
| Protease | Ki | = | 1.4 | nM | 8.85 | Inhibition of HIV1 protease | 19323561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871583 | 10.1016/s0960-894x(98)00098-5 | Human immunodeficiency virus type 1 protease | 1 |
| 9871583 | 10.1016/s0960-894x(98)00098-5 | MT4 | 1 |
| 19323561 | 10.1021/jm900064c | Protease | 1 |
| 19323561 | 10.1021/jm900064c | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine