Compound Detail
CHEMBL4878243
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Nc1ncnc2c1c(-c1ccc(Cl)c(Cl)c1)cn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4878243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATIBIFWGBLOPPM-ABYLEIOUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
413.2
MW (Da)
2.58
ALogP
7
HBA
3
HBD
106.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 5.76 | 5.76 | 1720.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.63 | 5.63 | 2340.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 5.41 | 5.41 | 3870.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 5.13 | 5.13 | 7380.0 | 1 |
| Macrophage CHEMBL5314319 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | EC50 | = | 1720.0 | nM | 5.76 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par... | 33667845 |
| Trypanosoma brucei brucei | EC50 | = | 2340.0 | nM | 5.63 | Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... | 33667845 |
| Leishmania infantum | EC50 | = | 3870.0 | nM | 5.41 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ... | 33667845 |
| MRC5 | EC50 | = | 7380.0 | nM | 5.13 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... | 33667845 |
| Macrophage | EC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against mouse primary macrophage cells assessed as reduction in cel... | 33667845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33667845 | 10.1016/j.ejmech.2021.113290 | ADMET | 4 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | Trypanosoma brucei brucei | 1 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | Macrophage | 1 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | Leishmania infantum | 1 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | MRC5 | 1 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | Trypanosoma cruzi | 1 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine