Compound Detail
CHEMBL1209305
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Basic Information
| ChEMBL ID | CHEMBL1209305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYPQDZGEEQHWCD-XLTSPECSSA-N |
| Parent Compound | CHEMBL1229193 |
| Active Moiety | CHEMBL1229193 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.08
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.02
EC50 2 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.77 | 7.77 | 17.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.45 | 7.45 | 35.4 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 6.6 | 6.6 | 252.0 | 1 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588 | Ki | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 9.53 | nM | 8.02 | Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... | 20663668 |
| Unchecked | Ki | = | 17.1 | nM | 7.77 | Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... | 20663668 |
| Unchecked | EC50 | = | 35.4 | nM | 7.45 | Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... | 20663668 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 252.0 | nM | 6.6 | Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... | 20663668 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma | Ki | = | 530.0 | nM | 6.28 | Binding affinity to alpha-1-beta-gamma-delta nicotinic receptor | 20663668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Unchecked | 3 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine