Compound Detail
CHEMBL4560449
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CCc1nn2c(/C=N/N=C3\SC(CCOC(C)=O)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1
Basic Information
| ChEMBL ID | CHEMBL4560449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBWDBPSWFLHOPN-FQVPYNAUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.52
ALogP
11
HBA
1
HBD
121.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | IC50 | = | 2700.0 | nM | 5.57 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 31051403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei gambiense | 1 |
Data from ChEMBL 36 via Core Engine