Compound Detail
CHEMBL78518
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CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1
Basic Information
| ChEMBL ID | CHEMBL78518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJFRXADPCMCUSX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
6.20
ALogP
5
HBA
2
HBD
92.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 44.0 | nM | 7.36 | Binding affinity towards HIV protease | 8691434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691434 | 10.1021/jm950888f | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine