Compound Detail
CHEMBL5183330
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Basic Information
| ChEMBL ID | CHEMBL5183330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STOHKMQGYFFHMS-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
2.91
ALogP
3
HBA
1
HBD
36.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.63
Ki 2 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 6.76 | 6.76 | 172.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 5.63 | 5.575 | 2340.0 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 4.34 | 4.34 | 45310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 172.0 | nM | 6.76 | Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293... | 35346843 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 2340.0 | nM | 5.63 | Partial agonist activity at high sensitivity isoform human (alpha4)2(beta2)3 nAC... | 35346843 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 3000.0 | nM | 5.52 | Partial agonist activity at low sensitivity isoform human (alpha4)3(beta2)2 nACh... | 35346843 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 45310.0 | nM | 4.34 | Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... | 35346843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35346843 | 10.1016/j.bmcl.2022.128701 | Neuronal acetylcholine receptor; alpha4/beta2 | 5 |
| 35346843 | 10.1016/j.bmcl.2022.128701 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 35346843 | 10.1016/j.bmcl.2022.128701 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine