Compound Detail
CHEMBL5280289
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CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2cccc3ccccc23)CSC1(C)C
Basic Information
| ChEMBL ID | CHEMBL5280289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFSMRNQSQSGJII-QYRZKEDASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
691.9
MW (Da)
2.26
ALogP
8
HBA
5
HBD
180.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 2.8 | nM | 8.55 | Inhibition of HIV1 protease | 36096342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36096342 | 10.1016/j.bmcl.2022.128983 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine