Compound Detail
CHEMBL3608511
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Basic Information
| ChEMBL ID | CHEMBL3608511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITCAWABLQWNRDC-RBSFLKMASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.89
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.54
Ki 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex h... | 26233800 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 2900.0 | nM | 5.54 | Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes... | 26233800 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 23000.0 | nM | 4.64 | Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes... | 26233800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26233800 | 10.1016/j.bmc.2015.07.021 | Mus musculus | 6 |
| 26233800 | 10.1016/j.bmc.2015.07.021 | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 26233800 | 10.1016/j.bmc.2015.07.021 | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 26233800 | 10.1016/j.bmc.2015.07.021 | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
Data from ChEMBL 36 via Core Engine