Compound Detail
CHEMBL2151443
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Basic Information
| ChEMBL ID | CHEMBL2151443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTMRUYCIJSNXGB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
2.14
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.97
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 7.97 | 7.515 | 10.8 | 2 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 5.37 | 5.37 | 4260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 100.0 | % | Mus musculus |
| F | 90.0 | % | Rattus norvegicus |
| F | 22.0 | % | Canis lupus familiaris |
| Vd | 4.0 | L.kg-1 | Mus musculus |
| Vd | 4.0 | L.kg-1 | Rattus norvegicus |
| Vd | 4.0 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 10.8 | nM | 7.97 | Binding affinity to alpha7 nAChR in rat brain membranes | 21919481 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 17.0 | nM | 7.77 | Binding affinity to alpha7 nAchR in human frontal cortex membranes | 21919481 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 88.0 | nM | 7.06 | Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes | 21919481 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]-BRL-43694 from human 5HT3 receptor | 21919481 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 4260.0 | nM | 5.37 | Agonist activity at alpha7 nAChR | 21919481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21919481 | 10.1021/jm2007672 | Neuronal acetylcholine receptor subunit alpha-7 | 5 |
| 21919481 | 10.1021/jm2007672 | Mus musculus | 2 |
| 21919481 | 10.1021/jm2007672 | Rattus norvegicus | 2 |
| 21919481 | 10.1021/jm2007672 | Canis familiaris | 2 |
| 21919481 | 10.1021/jm2007672 | 5-hydroxytryptamine receptor 3A | 1 |
| 21919481 | 10.1021/jm2007672 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 21919481 | 10.1021/jm2007672 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine