Compound Detail
CHEMBL4568050
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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1
Basic Information
| ChEMBL ID | CHEMBL4568050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVSYGMOPBBVUQW-YJGSTAOUSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
4.14
ALogP
10
HBA
3
HBD
152.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Ki 1 meas. best 10.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.33 | 10.33 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.52 | 7.3975 | 0.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.047 | nM | 10.33 | Inhibition of HIV-1 protease | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 0.3 | nM | 9.52 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 38.0 | nM | 7.42 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 350.0 | nM | 6.46 | Antiviral activity against atazanavir resistant HIV1 harboring protease L23I/E34... | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 640.0 | nM | 6.19 | Antiviral activity against darunavir resistant HIV1 harboring protease P30 L10I/... | 32348139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Human immunodeficiency virus 1 | 5 |
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Unchecked | 3 |
| 32348139 | 10.1021/acs.jmedchem.0c00202 | Protease | 1 |
Data from ChEMBL 36 via Core Engine