Compound Detail
CHEMBL4778855
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1ccc2c(NC(C3CC3)C3CC3)nc(I)nc21
Basic Information
| ChEMBL ID | CHEMBL4778855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPHSMEXKXHZHKT-USNPWTNRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.3
MW (Da)
2.55
ALogP
6
HBA
3
HBD
83.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.89
EC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.89 | 5.885 | 1300.0 | 2 |
| Enterovirus A71 CHEMBL612436 | EC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... | 37562117 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 1318.26 | nM | 5.88 | Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition const... | 37562117 |
| 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 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2B | 2 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2A | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2C | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine