Compound Detail
CHEMBL55197
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL55197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQKOIRSEVVSSJU-IJLINHMISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
4.50
ALogP
7
HBA
4
HBD
147.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| H9 CHEMBL614806 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| SUP-T1 CHEMBL614940 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.1 | nM | 10.0 | Compound was tested for the inhibition activity against HIV-1 protease | - |
| H9 | IC50 | = | 30.0 | nM | 7.52 | Tested for the inhibitory activity against HIV-1 in H-9 and Sup T1 cell lines as... | - |
| SUP-T1 | IC50 | = | 30.0 | nM | 7.52 | Tested for the inhibitory activity against HIV-1 in Sup T1 cell lines assessed b... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00306-E | Human immunodeficiency virus type 1 protease | 2 |
| - | 10.1016/0960-894X(95)00306-E | H9 | 2 |
| - | 10.1016/0960-894X(95)00306-E | SUP-T1 | 2 |
Data from ChEMBL 36 via Core Engine