Compound Detail
CHEMBL48565
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL48565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZRRVSCDIPHXHN-BYAJYZPISA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
5.07
ALogP
8
HBA
6
HBD
175.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Ki 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.7 | 9.68 | 0.2 | 2 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| MT4 CHEMBL388 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| H9 CHEMBL614806 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.2 | nM | 9.7 | The compound was tested for its affinity against HIV-1 protease | 1875332 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.22 | nM | 9.66 | Inhibition of HIV-1 protease | 8164249 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.2188 | nM | 9.66 | Binding affinity to HIV-1 protease | 8021917 |
| H9 | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against HIV-1 mB in H9 cells; Range 20-150 nM | 1875332 |
| MT4 | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against HIV-1 mB in MT-4 cells; Range 20-150 nM | 1875332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875332 | 10.1021/jm00112a001 | Human immunodeficiency virus type 1 protease | 2 |
| 1875332 | 10.1021/jm00112a001 | H9 | 2 |
| 1875332 | 10.1021/jm00112a001 | MT4 | 2 |
| - | 10.1016/0960-894X(95)00306-E | 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