Compound Detail
CHEMBL4779161
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Basic Information
| ChEMBL ID | CHEMBL4779161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFVFDFQDILFUSP-KAMYIIQDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
3.43
ALogP
8
HBA
1
HBD
71.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.01 | 5.01 | 9653.0 | 1 |
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 4.87 | 4.87 | 13395.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 4.54 | 4.54 | 28840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 9653.0 | nM | 5.01 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 33091607 |
| Trypanosoma brucei gambiense | IC50 | = | 13395.0 | nM | 4.87 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 33091607 |
| Leishmania major | IC50 | = | 28840.0 | nM | 4.54 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei brucei | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei gambiense | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Leishmania major | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | BJ | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | MRC5 | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine