Compound Detail
CHEMBL4076488
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COc1ccc2c(c1)COCCCCCCCN(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 | CHEMBL4076488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMOFDDPMVGQSLK-SQQOACJHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
3.63
ALogP
9
HBA
2
HBD
132.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.44
Ki 1 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.21 | 10.21 | 0.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.44 | 7.78 | 3.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.062 | nM | 10.21 | Inhibition of HIV-1 protease using fluorogenic substrate by fluorescence assay | 28958624 |
| Human immunodeficiency virus 1 | IC50 | = | 3.6 | nM | 8.44 | Antiviral activity against wild type HIV-1 NL4-3 infected in human MT4 cells ass... | 28958624 |
| Human immunodeficiency virus 1 | IC50 | = | 5.3 | nM | 8.28 | Anti-viral activity against HIV-1 LAI infected in human MT2 cells assessed as re... | 28958624 |
| Human immunodeficiency virus 1 | IC50 | = | 240.0 | nM | 6.62 | Antiviral activity against darunavir-resistant HIV1 harboring protease L10I/I15/... | 28958624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958624 | 10.1016/j.bmcl.2017.09.003 | Human immunodeficiency virus 1 | 3 |
| 28958624 | 10.1016/j.bmcl.2017.09.003 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine