Compound Detail
CHEMBL4444017
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N(C)[C@@H]3CCOC3)c(=O)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4444017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWSTXADNTKNXEA-ZSQFBXSQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
2.25
ALogP
9
HBA
2
HBD
125.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 9.29 | 9.29 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.51 | nM | 9.29 | Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by co... | 31416666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31416666 | 10.1016/j.bmcl.2019.08.006 | Human immunodeficiency virus 1 | 1 |
| 31416666 | 10.1016/j.bmcl.2019.08.006 | Protease | 1 |
Data from ChEMBL 36 via Core Engine