Compound Detail
CHEMBL52359
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CO[C@]12CCC3(C)C(CCC[C@@]3([C@H](O)C[C@@H](CCOC(=O)c3ccccc3)CN(C)C)O1)C2
Basic Information
| ChEMBL ID | CHEMBL52359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGGQAIGGEXFULW-BLMXOOCRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
4.26
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2096682 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2095171 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) | IC50 | = | 500.0 | nM | 6.3 | Antagonism of batrachotoxin-mediated sodium ion uptake into cultured neuroblasto... | - |
| Sodium channel alpha subunits; brain (Types I, II, III) | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of [3H]batrachotoxin binding to rat brain neuronal membranes | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00596-3 | Sodium channel alpha subunits; brain (Types I, II, III) | 2 |
Data from ChEMBL 36 via Core Engine