Compound Detail
CHEMBL336746
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CC(C)(C)C(C1=C(O)OC2CCCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL336746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXHFMCYCIQWRPT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
6.20
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.48
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.2 | nM | 9.7 | Binding affinity towards HIV protease was determined | 8831779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8831779 | 10.1021/jm960296c | Human immunodeficiency virus type 1 protease | 1 |
| 8831779 | 10.1021/jm960296c | H9 | 1 |
Data from ChEMBL 36 via Core Engine