Compound Detail
CHEMBL256107
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CO[C@H]3OCC[C@@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL256107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMLZLWMYQDSDEB-VPWBKDPUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
2.83
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.32
Ki 1 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.28 | nM | 9.55 | Inhibition of HIV1 protease by fluorescence based assay | 33062180 |
| Human immunodeficiency virus 1 | IC50 | = | 480.0 | nM | 6.32 | Antiviral activity against HIV1 LAI in MT2 cells | 17635930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17635930 | 10.1074/jbc.m703938200 | Protease | 2 |
| 17635930 | 10.1074/jbc.m703938200 | Human immunodeficiency virus 1 | 1 |
| 33062180 | 10.1021/acsmedchemlett.9b00670 | Human immunodeficiency virus type 1 protease | 1 |
| 33062180 | 10.1021/acsmedchemlett.9b00670 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine