Compound Detail
CHEMBL4778636
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OC[C@@]12C[C@@H]1[C@@H](n1ccc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL4778636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJSFOVRXVQVFSK-QTXLZRIBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.9
MW (Da)
2.74
ALogP
7
HBA
4
HBD
103.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.62
Ki 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.88 | 5.88 | 1310.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 4.62 | 4.56 | 24000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 1310.0 | nM | 5.88 | Binding affinity to 5HT2B (unknown origin) | 33031923 |
| Enterovirus A71 | EC50 | = | 24000.0 | nM | 4.62 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
| Enterovirus A71 | EC50 | = | 32000.0 | nM | 4.5 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33031923 | 10.1016/j.bmcl.2020.127599 | Enterovirus A71 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Vero 76 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Unchecked | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine