Compound Detail
CHEMBL4798285
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O=c1[nH]cnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4798285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVNZKGAWOCXFEK-IOSLPCCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
335.2
MW (Da)
-0.65
ALogP
7
HBA
4
HBD
120.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | EC50 | 5.48 | 5.48 | 3280.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | EC50 | = | 3280.0 | nM | 5.48 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 31931339 |
| Trypanosoma brucei rhodesiense | EC50 | = | 10900.0 | nM | 4.96 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as red... | 31931339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31931339 | 10.1016/j.ejmech.2019.112018 | Unchecked | 2 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Trypanosoma brucei brucei | 1 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Trypanosoma brucei rhodesiense | 1 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine