Compound Detail
CHEMBL4091175
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COc1ccc2c(c1)OCCCCCN1C(=O)CC[C@@H]1CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4091175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WICXKCBOYPWQFH-ZPSTUEFOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
687.8
MW (Da)
2.70
ALogP
10
HBA
2
HBD
153.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.91
Ki 1 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.46 | nM | 9.34 | Inhibition of HIV-1 protease using fluorogenic substrate by fluorescence assay | 28958624 |
| Human immunodeficiency virus 1 | IC50 | = | 122.0 | nM | 6.91 | Anti-viral activity against HIV-1 LAI infected in human MT2 cells assessed as re... | 28958624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958624 | 10.1016/j.bmcl.2017.09.003 | Human immunodeficiency virus 1 | 1 |
| 28958624 | 10.1016/j.bmcl.2017.09.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine