Compound Detail
CHEMBL167514
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CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL167514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACLGFPBLVWSDHZ-KZMCYEEOSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
744.0
MW (Da)
3.93
ALogP
8
HBA
6
HBD
205.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Cathepsin E CHEMBL3092 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Pepsin A CHEMBL2714 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Renin CHEMBL286 | Ki | 6.67 | 6.67 | 212.0 | 1 |
| CV-1 CHEMBL613507 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | Ki | = | 2.0 | nM | 8.7 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
| Cathepsin E | Ki | = | 3.0 | nM | 8.52 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
| Human immunodeficiency virus type 1 protease | Ki | = | 9.0 | nM | 8.05 | Evaluated for inhibitory activity against HIV-1 protease | - |
| Pepsin A | Ki | = | 12.0 | nM | 7.92 | Compound was evaluated for aspartyl protease inhibition selectivity relative to ... | - |
| Human rhinovirus A protease | Ki | = | 65.0 | nM | 7.19 | Compound was evaluated for the inhibition of HIV-2 protease | - |
| Renin | Ki | = | 212.0 | nM | 6.67 | 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... | - |
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 | Human rhinovirus A 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 |
Data from ChEMBL 36 via Core Engine