Compound Detail
CHEMBL2180262
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COc1ccccc1-c1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc12
Basic Information
| ChEMBL ID | CHEMBL2180262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJGCMSZTXVMITL-RPLLCQBOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
4.94
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.23
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 59.0 | nM | 7.23 | Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell... | 23126648 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc... | 23126648 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 9000.0 | nM | 5.05 | Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes | 23126648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23126648 | 10.1021/jm301048a | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 23126648 | 10.1021/jm301048a | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine