Compound Detail
CHEMBL4205056
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OCC[C@@H]2[C@@H]34)cc1
Basic Information
| ChEMBL ID | CHEMBL4205056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSIQXKFKAGUGRH-MNSNGNIESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
3.44
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.51
Ki 1 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 10.35 | 10.35 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.045 | nM | 10.35 | Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Roset... | 29763303 |
| Human immunodeficiency virus 1 | IC50 | = | 31.0 | nM | 7.51 | Antiviral activity against HIV-1 LAI infected in human MT2 cells | 29763303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29763303 | 10.1021/acs.jmedchem.8b00298 | Protease | 1 |
| 29763303 | 10.1021/acs.jmedchem.8b00298 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine