Compound Detail
CHEMBL169259
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O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL169259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXKKOUHZYUKACD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181387 |
| Active Moiety | CHEMBL1181387 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.46
ALogP
7
HBA
1
HBD
127.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5500.0 | nM | 5.26 | Effective antiviral concentration against HIV-1 infected CEM-SS cells | 9888834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9888834 | 10.1021/jm9802517 | Human immunodeficiency virus 1 | 3 |
| 9888834 | 10.1021/jm9802517 | Unchecked | 2 |
| 9888834 | 10.1021/jm9802517 | ADMET | 1 |
| 9888834 | 10.1021/jm9802517 | Human immunodeficiency virus type 1 integrase | 1 |
| 9888834 | 10.1021/jm9802517 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 9888834 | 10.1021/jm9802517 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine