Compound Detail
CHEMBL380728
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CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL380728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDQHCMQVWUSLJH-SCFUHWHPSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
0.47
ALogP
13
HBA
1
HBD
157.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.58 | 6.53 | 260.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 260.0 | nM | 6.58 | Antitrypanosomal activity against diamidine and melarsoprol-resistant bloodstrea... | 17954686 |
| Trypanosoma brucei brucei | IC50 | = | 310.0 | nM | 6.51 | Antitrypanosomal activity against pentamidine and melarsoprol-resistant bloodstr... | 17954686 |
| Trypanosoma brucei brucei | IC50 | = | 320.0 | nM | 6.5 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 17954686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17954686 | 10.1128/aac.00480-07 | Trypanosoma brucei brucei | 4 |
| 16539398 | 10.1021/jm0511379 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine