Compound Detail
CHEMBL49026
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COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL49026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYESCYZJIQCTEL-LXTPJMTPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
792.9
MW (Da)
-3.47
ALogP
12
HBA
10
HBD
327.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 4.41 | 4.41 | 38904.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 39000.0 | nM | 4.41 | Inhibition of HIV protease at pH 6.4, 37 degree C | 2184237 |
| Human immunodeficiency virus type 1 protease | Ki | = | 38904.51 | nM | 4.41 | Binding affinity to HIV-1 protease | 8021917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2184237 | 10.1021/jm00167a003 | Human immunodeficiency virus type 1 protease | 1 |
| 8021917 | 10.1021/jm00038a006 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine