Compound Detail
CHEMBL9726
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL9726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEFORNHNQOHGSE-ZJZGAYNASA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.98
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.4 | 6.975 | 40.0 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.55 | 6.55 | 281.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 40.0 | nM | 7.4 | Inhibition of HIV-1 protease | 8164249 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 280.0 | nM | 6.55 | Inhibitory activity against recombinant HIV-1 Protease | 2213822 |
| Human immunodeficiency virus type 1 protease | Ki | = | 281.84 | nM | 6.55 | Binding affinity to HIV-1 protease | 8021917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2213822 | 10.1021/jm00172a002 | Human immunodeficiency virus type 1 protease | 1 |
| 8164249 | 10.1021/jm00034a001 | Human immunodeficiency virus type 1 protease | 1 |
| 8021917 | 10.1021/jm00038a006 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine