Compound Detail
CHEMBL420751
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Basic Information
| ChEMBL ID | CHEMBL420751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDOWHLFGBWKXJC-DXTOWSMRSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
285.2
MW (Da)
-1.30
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.46
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.46 | 4.46 | 34600.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 4.38 | 4.38 | 42000.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 4.33 | 4.33 | 46900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition HCV NS5B-mediated RNA synthesis | 15084127 |
| Trypanosoma cruzi | EC50 | = | 34600.0 | nM | 4.46 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... | 33667845 |
| Trypanosoma brucei brucei | EC50 | = | 42000.0 | nM | 4.38 | Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... | 33667845 |
| MRC5 | EC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... | 33667845 |
| Leishmania infantum | EC50 | = | 46900.0 | nM | 4.33 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ... | 33667845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066992 | 10.1021/jm00111a040 | Vero | 7 |
| 2066992 | 10.1021/jm00111a040 | ADMET | 6 |
| 2066992 | 10.1021/jm00111a040 | HeLa | 2 |
| 15084127 | 10.1021/jm030424e | RNA-directed RNA polymerase | 2 |
| 33667845 | 10.1016/j.ejmech.2021.113290 | ADMET | 2 |
| 2066992 | 10.1021/jm00111a040 | L1210 | 1 |
| 2066992 | 10.1021/jm00111a040 | Raji | 1 |
| 2066992 | 10.1021/jm00111a040 | MOLT-4F | 1 |
| 2066992 | 10.1021/jm00111a040 | MT4 | 1 |
| 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