Compound Detail
CHEMBL5409037
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OC[C@H]1O[C@@H](n2ccc3c(NCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5409037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHADRDJBSAQBPA-ATNYBXOESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
1.67
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.0
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 7.0 | 7.0 | 101.0 | 1 |
| Coxsackievirus A21 CHEMBL613553 | EC50 | 4.7 | 4.7 | 19900.0 | 1 |
| enterovirus D68 CHEMBL613204 | EC50 | 4.04 | 4.04 | 91200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 101.0 | nM | 7.0 | Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ... | 36455356 |
| Coxsackievirus A21 | EC50 | = | 19900.0 | nM | 4.7 | Antiviral activity against Coxsackievirus 21 infected in human HeLa cells assess... | 36455356 |
| enterovirus D68 | EC50 | = | 91200.0 | nM | 4.04 | Antiviral activity against Human enterovirus 68 infected in human HeLa cells ass... | 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 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Coxsackievirus B3 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Vero | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Coxsackievirus A21 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | enterovirus D68 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | rhinovirus A2 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | rhinovirus B14 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine