Compound Detail
CHEMBL4577276
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Cn1cnc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4577276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLHKVKMYRYATBV-SDBHATRESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
-0.97
ALogP
10
HBA
4
HBD
144.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.32 | 5.32 | 4760.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.63 | 4.63 | 23400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 4760.0 | nM | 5.32 | Antitrypanosomal activity against Trypanosoma brucei brucei Squib 427 after 48 h... | 30677668 |
| MRC5 | EC50 | = | 23400.0 | nM | 4.63 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... | 30677668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Unchecked | 2 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma brucei brucei | 1 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | MRC5 | 1 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma brucei rhodesiense | 1 |
| 30677668 | 10.1016/j.ejmech.2018.12.050 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine