Compound Detail
CHEMBL499476
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@@H]3OCCC[C@@H]32)cc1
Basic Information
| ChEMBL ID | CHEMBL499476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDJWKKOBSVJUAX-VFHRMQJUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.19
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 2.2 | nM | 8.66 | Inhibition of HIV1 protease | 19323561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19323561 | 10.1021/jm900064c | Protease | 1 |
| 19323561 | 10.1021/jm900064c | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine