Compound Detail
CHEMBL3605640
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](NC(=O)OC(C)(C)C)[C@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL3605640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWJFYBWRDFXYAE-YKDYVCSNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
3.30
ALogP
10
HBA
3
HBD
162.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.36
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.85 | 10.85 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.014 | nM | 10.85 | Inhibition of HIV1 protease | 26306007 |
| Human immunodeficiency virus 1 | IC50 | = | 4.4 | nM | 8.36 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 26306007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Human immunodeficiency virus 1 | 1 |
| 26306007 | 10.1021/acs.jmedchem.5b00900 | Protease | 1 |
Data from ChEMBL 36 via Core Engine