Compound Detail
CHEMBL3350114
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O=S1(=O)N(Cc2cccc(I)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(I)c1
Basic Information
| ChEMBL ID | CHEMBL3350114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZQKURFZWNWDNX-GASGPIRDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
826.5
MW (Da)
5.08
ALogP
6
HBA
2
HBD
99.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.03 | 7.03 | 93.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 93.0 | nM | 7.03 | Inhibition of recombinant HIV-1 protease measured by fluorometric assay | 11170625 |
| Human immunodeficiency virus type 1 protease | Ki | = | 93.33 | nM | 7.03 | 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