Compound Detail
CHEMBL4213229
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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]4OC[C@@H]2[C@@H]34)cc1
Basic Information
| ChEMBL ID | CHEMBL4213229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPOGCPBSJNMSIO-KKJCGKTPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
3.05
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 29.0 | nM | 7.54 | 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