Compound Detail
CHEMBL4787773
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Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cn(-c3ccc(Br)cc3)c12
Basic Information
| ChEMBL ID | CHEMBL4787773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCYBAFWEMSFPJW-MPESAESLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.2
MW (Da)
0.92
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.54 | 4.54 | 28900.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.38 | 4.38 | 41800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 460.0 | nM | 6.34 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC-5 SV2 ... | 33385837 |
| Trypanosoma brucei rhodesiense | IC50 | = | 28900.0 | nM | 4.54 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense | 33385837 |
| Trypanosoma brucei brucei | IC50 | = | 41800.0 | nM | 4.38 | Antitrypanosomal activity against Trypanosoma brucei brucei | 33385837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33385837 | 10.1016/j.ejmech.2020.113101 | Trypanosoma brucei brucei | 1 |
| 33385837 | 10.1016/j.ejmech.2020.113101 | Trypanosoma brucei rhodesiense | 1 |
| 33385837 | 10.1016/j.ejmech.2020.113101 | Trypanosoma cruzi | 1 |
| 33385837 | 10.1016/j.ejmech.2020.113101 | Leishmania infantum | 1 |
| 33385837 | 10.1016/j.ejmech.2020.113101 | Unchecked | 1 |
| 33385837 | 10.1016/j.ejmech.2020.113101 | Macrophage | 1 |
Data from ChEMBL 36 via Core Engine