Compound Detail
CHEMBL1209243
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Basic Information
| ChEMBL ID | CHEMBL1209243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNTIFMRMFATWMA-XLTSPECSSA-N |
| Parent Compound | CHEMBL1229191 |
| Active Moiety | CHEMBL1229191 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
2.89
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.83
EC50 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 9.83 | 9.83 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.43 | 9.43 | 0.4 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.01 | 5.01 | 9870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 0.149 | nM | 9.83 | Displacement of [3H]epibatidine from alpha3beta4 nicotinic receptor expressed in... | 20663668 |
| Unchecked | Ki | = | 0.313 | nM | 9.5 | Displacement of [3H]epibatidine from alpha6/4beta4 nicotinic receptor expressed ... | 20663668 |
| Unchecked | EC50 | = | 0.37 | nM | 9.43 | Agonist activity at human alpha6/4beta4 nicotinic receptor expressed in human HE... | 20663668 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 1.09 | nM | 8.96 | Agonist activity at alpha3beta4 nicotinic receptor expressed in human HEK cells ... | 20663668 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 9870.0 | nM | 5.01 | Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in huma... | 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 | MDCK | 2 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20663668 | 10.1016/j.bmcl.2010.06.142 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine