Compound Detail
CHEMBL82338
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL82338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYMBPRXTWAXSBF-VMAPGKTHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
4.28
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.52 | 5.52 | 3019.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 3019.95 | nM | 5.52 | Inhibitory activity against HIV-1 protease. | 9526559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8423600 | 10.1021/jm00054a015 | Human immunodeficiency virus type 1 protease | 1 |
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 1635054 | 10.1021/jm00092a002 | Human immunodeficiency virus type 1 protease | 1 |
| 32686940 | 10.1021/acs.jmedchem.0c00530 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine