Compound Detail
CHEMBL108471
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL108471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXLJTBAQNROGRE-KQZFZZGISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
4.15
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.91 | 6.91 | 121.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 123.03 | nM | 6.91 | Inhibitory activity against HIV-1 protease. | 9526559 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 121.8 | nM | 6.91 | In vitro inhibition of HIV-1 protease | 7830273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526559 | 10.1021/jm970535b | Human immunodeficiency virus type 1 protease | 1 |
| 7830273 | 10.1021/jm00002a012 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine