Compound Detail
CHEMBL52539
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CNC(=O)[C@@H](C)N1CCC23CCCCC2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13
Basic Information
| ChEMBL ID | CHEMBL52539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMYGEOPFJNSLOI-IJUSTZIGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.60
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2095171 | IC50 | 5.28 | 5.28 | 5300.0 | 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 | = | 5300.0 | nM | 5.28 | Binding of [3H]batrachotoxin (BTX) to rat brain sodium channel | 10406642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10406642 | 10.1016/s0960-894x(99)00271-1 | Mus musculus | 3 |
| 10406642 | 10.1016/s0960-894x(99)00271-1 | Sodium channel alpha subunits; brain (Types I, II, III) | 2 |
| 10406642 | 10.1016/s0960-894x(99)00271-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine