Compound Detail
CHEMBL503604
EXO-EPIBOXIDINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL503604 |
| Name | EXO-EPIBOXIDINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEEFPQBPVBFCSD-HRDYMLBCSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
178.2
MW (Da)
1.59
ALogP
3
HBA
1
HBD
38.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.4 | 9.31 | 0.4 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 9.34 | 9.11 | 0.5 | 2 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane | 18644719 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.46 | nM | 9.34 | Binding affinity to alpha4beta2 nAChR | 18644719 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]nicotine from alpha4beta2 nAChR in rat cerebral membrane | 18644719 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1.33 | nM | 8.88 | Displacement of [3H]cystisine from alpha4beta2 nAChR | 18644719 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 6.0 | nM | 8.22 | Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat cortical membr... | 18644719 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18644719 | 10.1016/j.bmcl.2008.07.016 | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 18644719 | 10.1016/j.bmcl.2008.07.016 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 18644719 | 10.1016/j.bmcl.2008.07.016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine