Compound Detail
CHEMBL297620
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL297620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBEBAOJLXPMRIO-HXPZKNJNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
5.80
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.77 | 9.7033 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.1698 | nM | 9.77 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.17 | nM | 9.77 | In vitro inhibition of HIV-1 protease | 7830273 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.27 | nM | 9.57 | Inhibition of HIV-1 protease | 1588552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus type 1 protease | 1 |
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus 1 | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine