Compound Detail
CHEMBL4567421
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Basic Information
| ChEMBL ID | CHEMBL4567421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXDDVHRCTYAVPE-CIAFOILYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
4.17
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.61 | 4.61 | 24830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 30.0 | nM | 7.52 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 31051403 |
| Trypanosoma brucei brucei | IC50 | = | 30.0 | nM | 7.52 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 33091607 |
| Trypanosoma brucei gambiense | IC50 | = | 110.0 | nM | 6.96 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 31051403 |
| Trypanosoma brucei gambiense | IC50 | = | 110.0 | nM | 6.96 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 33091607 |
| Leishmania major | IC50 | = | 1120.0 | nM | 5.95 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
| Unchecked | IC50 | = | 24830.0 | nM | 4.61 | Cytotoxicity against human AB943 cells assessed as reduction in cell viability a... | 31051403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Unchecked | 2 |
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei brucei | 1 |
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei gambiense | 1 |
| 31051403 | 10.1016/j.ejmech.2019.04.052 | ADMET | 1 |
| 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