Compound Detail
CHEMBL3622603
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Basic Information
| ChEMBL ID | CHEMBL3622603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKFGASOKNGAZHX-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
187.3
MW (Da)
0.13
ALogP
2
HBA
1
HBD
18.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.24
EC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.24 | 5.235 | 5800.0 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | EC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 5800.0 | nM | 5.24 | Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... | 26298493 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 5888.44 | nM | 5.23 | Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... | 26298493 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 100000.0 | nM | 4.0 | Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expr... | 26298493 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 100000.0 | nM | 4.0 | Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expr... | 26298493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26298493 | 10.1016/j.ejmech.2015.07.029 | Neuronal acetylcholine receptor; alpha3/beta4 | 4 |
| 26298493 | 10.1016/j.ejmech.2015.07.029 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 26298493 | 10.1016/j.ejmech.2015.07.029 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 26298493 | 10.1016/j.ejmech.2015.07.029 | Neuronal acetylcholine receptor subunit alpha-4/beta-2 | 1 |
Data from ChEMBL 36 via Core Engine