Compound Detail
CHEMBL3616579
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Basic Information
| ChEMBL ID | CHEMBL3616579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHFQXANVSSWKIN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.40
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.02 | 5.02 | 9549.9 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595 | Ki | 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 | = | 9600.0 | nM | 5.02 | Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... | 26301559 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 9549.93 | nM | 5.02 | Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... | 26301559 |
| Neuronal acetylcholine receptor; alpha4/beta4 | Ki | = | 100000.0 | nM | 4.0 | Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... | 26301559 |
| Neuronal acetylcholine receptor; alpha4/beta4 | Ki | = | 100000.0 | nM | 4.0 | Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... | 26301559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26301559 | 10.1016/j.ejmech.2015.07.024 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 26301559 | 10.1016/j.ejmech.2015.07.024 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 26301559 | 10.1016/j.ejmech.2015.07.024 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 26301559 | 10.1016/j.ejmech.2015.07.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine