Compound Detail
CHEMBL4592624
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CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4592624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFZKKUVEJIGYDF-FQMGUVHGSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
706.8
MW (Da)
4.64
ALogP
10
HBA
3
HBD
139.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.47
Ki 1 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 10.47 | 9.388 | 0.0 | 5 |
| Protease CHEMBL2366517 | Ki | 10.27 | 10.27 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 0.034 | nM | 10.47 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... | 32348139 |
| Protease | Ki | = | 0.054 | nM | 10.27 | Inhibition of HIV-1 protease | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 0.086 | nM | 10.07 | Antiviral activity against HIV1 LAI infected in human MT2 cells | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 0.21 | nM | 9.68 | Antiviral activity against atazanavir resistant HIV1 harboring protease L23I/E34... | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 4.3 | nM | 8.37 | Antiviral activity against lopinavir resistant HIV1 harboring protease L10F/V32I... | 32348139 |
| Human immunodeficiency virus 1 | IC50 | = | 4.5 | nM | 8.35 | 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