Compound Detail
CHEMBL578278
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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL578278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSEHYIXEGMWYII-HMUVCYRPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
3.15
ALogP
8
HBA
5
HBD
166.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluo... | 20108932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20108932 | 10.1021/jm900846f | Protease | 1 |
Data from ChEMBL 36 via Core Engine