Compound Detail
CHEMBL2046942
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COc1nn(Cc2cccc(Cn3nc(OC)c4cc([N+](=O)[O-])ccc43)n2)c2ccc([N+](=O)[O-])cc12
Basic Information
| ChEMBL ID | CHEMBL2046942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJSXOLCBSSJEOP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
3.71
ALogP
11
HBA
0
HBD
153.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.24 | 4.24 | 57600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 57600.0 | nM | 4.24 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by Alam... | 22738640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22738640 | 10.1016/j.bmcl.2012.06.004 | L6 | 1 |
| 22738640 | 10.1016/j.bmcl.2012.06.004 | Trypanosoma brucei rhodesiense | 1 |
| 22738640 | 10.1016/j.bmcl.2012.06.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine