Compound Detail
CHEMBL53076
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Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL53076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXPQXPHZRUMEEM-GNKBHMEESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
2.62
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 59.0 | nM | 7.23 | Inhibition of recombinant HIV-1 protease (NY-5) | 10346931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346931 | 10.1021/jm980637h | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine