Compound Detail
CHEMBL4744176
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CSc1nc(N[C@H](C(C)C)C2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1
Basic Information
| ChEMBL ID | CHEMBL4744176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGOKYPZTZLMZSB-QZUDQQPUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
1.67
ALogP
9
HBA
4
HBD
116.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.18
Ki 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 4.18 | 4.09 | 66000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 170.0 | nM | 6.77 | Binding affinity to 5HT2B (unknown origin) | 33031923 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 170.0 | nM | 6.77 | Binding affinity to 5HT2C (unknown origin) | 33031923 |
| Enterovirus A71 | EC50 | = | 66000.0 | nM | 4.18 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
| Enterovirus A71 | EC50 | = | 100000.0 | nM | 4.0 | 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 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine