Compound Detail
CHEMBL80529
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COc1ccc2c(O)c(C(c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)C3CC3)c(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL80529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDBQSHPMEQJBIA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.90
ALogP
7
HBA
3
HBD
127.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.55 | 7.55 | 28.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 28.0 | nM | 7.55 | Ability to inhibit HIV protease purified and refolded from Escherichia coli incl... | 7658450 |
| Human immunodeficiency virus type 1 protease | Ki | = | 28.0 | nM | 7.55 | Binding affinity towards HIV protease | 8691434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658450 | 10.1021/jm00018a023 | Human immunodeficiency virus type 1 protease | 1 |
| 8691434 | 10.1021/jm950888f | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine