Compound Detail
CHEMBL3350091
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O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccc(-c3cccs3)cc2)S1(=O)=O)Nc1nccs1
Basic Information
| ChEMBL ID | CHEMBL3350091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJIXURHCUSPWQO-RYNFHTSCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
706.9
MW (Da)
4.49
ALogP
10
HBA
3
HBD
141.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 5.75 | 5.75 | 1778.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 1800.0 | nM | 5.75 | Inhibition of recombinant HIV-1 protease measured by fluorometric assay | 11170625 |
| Human immunodeficiency virus type 1 protease | Ki | = | 1778.28 | nM | 5.75 | Inhibition of HIV-1 protease by fluorometric assay | 11170625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170625 | 10.1021/jm001024j | Human immunodeficiency virus type 1 protease | 2 |
Data from ChEMBL 36 via Core Engine