Compound Detail
CHEMBL5579771
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5579771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWZUAAWZGIUYEM-NSCUHMNNSA-N |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
6
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
0.69
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.27 | 6.27 | 540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 332.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 343.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 1699.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 1702.8 | ng.hr.mL-1 | Mus musculus |
| CL | 48.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1.646 | ug.mL-1 | Mus musculus |
| F | 99.2 | % | Mus musculus |
| MRT | 0.5 | hr | Mus musculus |
| MRT | 0.9 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| Tmax | 0.3 | hr | Mus musculus |
| Vd | 1.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | EC50 | = | 130.0 | nM | 6.89 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei gambie... | 37984297 |
| Trypanosoma brucei rhodesiense | EC50 | = | 140.0 | nM | 6.85 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... | 37984297 |
| Trypanosoma brucei brucei | EC50 | = | 540.0 | nM | 6.27 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 37984297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37984297 | 10.1016/j.ejmech.2023.115954 | ADMET | 20 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Trypanosoma brucei brucei | 7 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Trypanosoma brucei gambiense | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Trypanosoma brucei rhodesiense | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | HepG2 | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine