Compound Detail
CHEMBL5426548
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OC[C@H]1O[C@@H](n2ccc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5426548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPRUEKKSUPMIBH-ATNYBXOESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
390.8
MW (Da)
1.31
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.19
IC50 1 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 7.19 | 7.19 | 65.0 | 1 |
| METTL3/METTL14 CHEMBL4106140 | IC50 | 4.23 | 4.23 | 58800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 65.0 | nM | 7.19 | Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ... | 36455356 |
| METTL3/METTL14 | IC50 | = | 58800.0 | nM | 4.23 | Inhibition of human recombinant full length METTL3/human N-terminal FLAG-tagged ... | 36455356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36455356 | 10.1016/j.ejmech.2022.114942 | METTL3/METTL14 | 2 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Enterovirus A71 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | RD | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | ADMET | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | SARS-CoV-2 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Zika virus | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine