Compound Detail
CHEMBL354684
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COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SSc3ccccc3C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(OC)nn4)cc3)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL354684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVXMPECDACKOQS-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
831.0
MW (Da)
6.19
ALogP
14
HBA
4
HBD
220.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.38
IC50 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.27 | 4.27 | 53800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4200.0 | nM | 5.38 | Effective antiviral concentration against HIV-1 infected CEM-SS cells | 9888834 |
| Human immunodeficiency virus 1 | IC50 | = | 53800.0 | nM | 4.27 | Antiviral activity against HIV-1 infected CEM-SS cells was determined in XTT cyt... | 9888834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888834 | 10.1021/jm9802517 | Human immunodeficiency virus 1 | 2 |
| 9888834 | 10.1021/jm9802517 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine