Compound Detail
CHEMBL4855819
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Basic Information
| ChEMBL ID | CHEMBL4855819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPAFDYRPFHIBRI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
3.13
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma evansi CHEMBL1075362 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Trypanosoma congolense CHEMBL4296607 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma evansi | IC50 | = | 420.0 | nM | 6.38 | Trypanocidal activity against Trypanosoma evansi assessed as reduction in intrac... | 34130218 |
| Trypanosoma congolense | IC50 | = | 850.0 | nM | 6.07 | Trypanocidal activity against Trypanosoma congolense assessed as reduction in in... | 34130218 |
| Trypanosoma brucei brucei | IC50 | = | 1300.0 | nM | 5.89 | Trypanocidal activity against Trypanosoma brucei brucei assessed as reduction in... | 34130218 |
| Trypanosoma brucei rhodesiense | IC50 | = | 1500.0 | nM | 5.82 | Trypanocidal activity against Trypanosoma brucei rhodesiense assessed as reducti... | 34130218 |
| Trypanosoma brucei gambiense | IC50 | = | 1600.0 | nM | 5.8 | Trypanocidal activity against Trypanosoma brucei gambiense assessed as reduction... | 34130218 |
| Unchecked | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against dog MDBK cells assessed as reduction in cell viability incu... | 34130218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34130218 | 10.1016/j.bmc.2021.116253 | ADMET | 5 |
| 34130218 | 10.1016/j.bmc.2021.116253 | Unchecked | 2 |
| 34130218 | 10.1016/j.bmc.2021.116253 | Trypanosoma brucei brucei | 1 |
| 34130218 | 10.1016/j.bmc.2021.116253 | Trypanosoma brucei gambiense | 1 |
| 34130218 | 10.1016/j.bmc.2021.116253 | Trypanosoma brucei rhodesiense | 1 |
| 34130218 | 10.1016/j.bmc.2021.116253 | Trypanosoma congolense | 1 |
| 34130218 | 10.1016/j.bmc.2021.116253 | Trypanosoma evansi | 1 |
Data from ChEMBL 36 via Core Engine