Compound Detail
CHEMBL52051
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CC(C)[C@H](NC(=O)NCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL52051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWRHPLDWFNPOAL-UIOOFZCWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.47
ALogP
4
HBA
3
HBD
100.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.884 | nM | 8.54 | Binding affinity to HIV-1 protease | 8021917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021917 | 10.1021/jm00038a006 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine