Compound Detail
CHEMBL4208190
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NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
Basic Information
| ChEMBL ID | CHEMBL4208190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFMYXEVWODSLAX-QYIGHCJRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
-5.52
ALogP
11
HBA
8
HBD
190.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.96
IC50 1 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 18.6 | nM | 7.73 | Inhibition of Nav1.7 (unknown origin) by electrophysiology assay | 30139550 |
| Unchecked | EC50 | = | 110.0 | nM | 6.96 | Inhibition of NaV in mouse Neuro2a cells assessed as suppression of ouabain/vera... | 31117524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117524 | 10.1021/acs.jnatprod.9b00178 | Unchecked | 2 |
| 28943244 | 10.1016/j.bmc.2017.09.018 | 5-hydroxytryptamine receptor 2A | 1 |
| 30139550 | 10.1016/j.bmcl.2018.08.007 | Sodium channel protein type 9 subunit alpha | 1 |
| 30139550 | 10.1016/j.bmcl.2018.08.007 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine