Compound Detail
CHEMBL168651
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CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL168651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDOGNKPGDPBJGC-LBRCZLFKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.8
MW (Da)
4.79
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Ki 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.21 | 7.21 | 61.0 | 1 |
| CV-1 CHEMBL613507 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 61.0 | nM | 7.21 | Evaluated for inhibitory activity against HIV-1 protease | - |
| CV-1 | IC50 | = | 3000.0 | nM | 5.52 | 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 |
Data from ChEMBL 36 via Core Engine