Compound Detail
CHEMBL169678
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NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL169678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMOHVWSEIBSDFB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181402 |
| Active Moiety | CHEMBL1181402 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.04
ALogP
5
HBA
2
HBD
110.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.96
IC50 1 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1100.0 | nM | 5.96 | Effective antiviral concentration against HIV-1 infected CEM-SS cells | 9888834 |
| Human immunodeficiency virus 1 | IC50 | = | 55000.0 | nM | 4.26 | 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 | 3 |
| 9888834 | 10.1021/jm9802517 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine