Compound Detail
CHEMBL45474
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCCN2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL45474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFHRZDUCVKDMRO-SGIUYIQBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
687.9
MW (Da)
4.61
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 2.0 | nM | 8.7 | In vitro enzyme inhibitory activity against HIV-1 protease. | 1588551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588551 | 10.1021/jm00088a003 | Human immunodeficiency virus type 1 protease | 2 |
| 1588551 | 10.1021/jm00088a003 | H9 | 1 |
Data from ChEMBL 36 via Core Engine