Compound Detail
CHEMBL21041
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2[C@@H](N)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL21041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRLZHJSWDCUIEE-DYLXNGORSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.96
ALogP
6
HBA
5
HBD
133.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.9 | nM | 8.72 | Inhibition of HIV protease | 2002466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2002466 | 10.1021/jm00107a051 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine