Compound Detail
CHEMBL5399680
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COC(=O)[C@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5399680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHWXBLSNOXVPKO-UQEZQTQMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
619.0
MW (Da)
2.05
ALogP
12
HBA
4
HBD
160.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Coxsackievirus A21 CHEMBL613553 | EC50 | 4.26 | 4.26 | 54600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ... | 36455356 |
| Coxsackievirus A21 | EC50 | = | 54600.0 | nM | 4.26 | Antiviral activity against Coxsackievirus 21 infected in human HeLa cells assess... | 36455356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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