Compound Detail
CHEMBL166175
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CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL166175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHXBHHDCBHQKLF-ISYMSECWSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
5.12
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.1
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Cathepsin E CHEMBL3092 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| CV-1 CHEMBL613507 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Pepsin A CHEMBL2714 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Renin CHEMBL286 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 8.0 | nM | 8.1 | Evaluated for inhibitory activity against HIV-1 protease | - |
| Cathepsin E | Ki | = | 90.0 | nM | 7.05 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
| Cathepsin D | Ki | = | 100.0 | nM | 7.0 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
| CV-1 | IC50 | = | 300.0 | nM | 6.52 | Antiviral efficacy measured by a hybrid HIV-l/vaccinia virus infected monkey cel... | - |
| Pepsin A | Ki | = | 330.0 | nM | 6.48 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
| Renin | Ki | = | 1200.0 | nM | 5.92 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80673-3 | CV-1 | 2 |
| - | 10.1016/S0960-894X(00)80673-3 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | Renin | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | Pepsin A | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | Cathepsin D | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | Cathepsin E | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | Homo sapiens | 1 |
| - | 10.1016/S0960-894X(00)80673-3 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine