Compound Detail
CHEMBL45953
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CC(C)C[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL45953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFSQZXVVXXIXQG-JCXJWVNZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
3.25
ALogP
6
HBA
5
HBD
159.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 6.0 | nM | 8.22 | Inhibition of HIV-1 protease | 1588552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1588552 | 10.1021/jm00088a004 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine