Compound Detail
CHEMBL4867618
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COc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3O)c3ncnc(N)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL4867618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JELNYEPCFIVSTC-SCFUHWHPSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
1.28
ALogP
8
HBA
3
HBD
115.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.07 | 5.07 | 8610.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
| Macrophage CHEMBL5314319 | EC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 4.49 | 4.49 | 32500.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.36 | 4.36 | 43600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 8610.0 | nM | 5.07 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... | 33667845 |
| MRC5 | EC50 | = | 14100.0 | nM | 4.85 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... | 33667845 |
| Trypanosoma brucei rhodesiense | EC50 | = | 25700.0 | nM | 4.59 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par... | 33667845 |
| Macrophage | EC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against mouse primary macrophage cells assessed as reduction in cel... | 33667845 |
| Leishmania infantum | EC50 | = | 32500.0 | nM | 4.49 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ... | 33667845 |
| Trypanosoma brucei brucei | EC50 | = | 43600.0 | nM | 4.36 | Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... | 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