Compound Detail
CHEMBL578406
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COc1ccc2c(c1)OCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL578406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQJBDIZBNGQJDT-JZAADHNPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
3.65
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Ki 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.06 | nM | 10.22 | Inhibition of HIV1 protease | 19746963 |
| Unchecked | Ki | = | 0.06 | nM | 10.22 | Inhibition of HIV protease | 21381769 |
| Human immunodeficiency virus 1 | IC50 | = | 7.0 | nM | 8.15 | Antiviral activity against HIV1 LAI infected in human MT2 cells by MTT assay | 19746963 |
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of HIV protease | 21381769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21381769 | 10.1021/jm1012374 | Unchecked | 2 |
| 19746963 | 10.1021/jm900695w | Protease | 1 |
| 19746963 | 10.1021/jm900695w | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine