Compound Detail
CHEMBL5561770
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5561770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTQADNKTLSQIQP-FWGCVNADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
3.24
ALogP
9
HBA
4
HBD
158.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 46.0 | nM | 7.34 | Antiviral activity against HIV-1 harboring protease V82A mutant infected in huma... | 38101038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38101038 | 10.1016/j.ejmech.2023.116037 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine