Compound Detail
CHEMBL549763
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CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL549763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUPAPRHRHCVCFS-KLICCBINSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.19
ALogP
12
HBA
0
HBD
131.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.03 | 4.76 | 9300.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 9300.0 | nM | 5.03 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 17954686 |
| Trypanosoma brucei brucei | IC50 | = | 20500.0 | nM | 4.69 | Antitrypanosomal activity against diamidine and melarsoprol-resistant bloodstrea... | 17954686 |
| Trypanosoma brucei brucei | IC50 | = | 22000.0 | nM | 4.66 | Antitrypanosomal activity against pentamidine and melarsoprol-resistant bloodstr... | 17954686 |
| Trypanosoma brucei brucei | IC50 | = | 22000.0 | nM | 4.66 | Antitrypanosomal activity against pentamidine-resistant bloodstream form of Tryp... | 17954686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17954686 | 10.1128/aac.00480-07 | Trypanosoma brucei brucei | 4 |
Data from ChEMBL 36 via Core Engine