Compound Detail
CHEMBL2426453
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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL2426453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORJPZJYXIFRPSW-OTTDUJIMSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
3.97
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.44
IC50 1 meas. best 8.72
Ki 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.44 | 8.065 | 3.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | Ki | = | 0.01 | nM | 11.0 | Inhibition of HIV1 LAI protease by fluorescence assay | 23947685 |
| Human immunodeficiency virus 1 | IC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HIV1 LAI infected in human MT2 cells by MTT assay | 23947685 |
| Human immunodeficiency virus 1 | EC50 | = | 3.6 | nM | 8.44 | Antiviral activity against wild type HIV1 ERS104pre infected in human PHA-PBMC c... | 23947685 |
| Human immunodeficiency virus 1 | EC50 | = | 8.0 | nM | 8.1 | Antiviral activity against multidrug-resistant HIV1 C harboring L10I/I15V/K20R/L... | 23947685 |
| Human immunodeficiency virus 1 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against multidrug-resistant HIV1 G harboring L10I/V11I/T12E/I... | 23947685 |
| Human immunodeficiency virus 1 | EC50 | = | 16.0 | nM | 7.8 | Antiviral activity against multidrug-resistant HIV1 TM harboring L10I/K14R/R41K/... | 23947685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23947685 | 10.1021/jm400768f | Human immunodeficiency virus 1 | 9 |
| 23947685 | 10.1021/jm400768f | Protease | 1 |
Data from ChEMBL 36 via Core Engine