Compound Detail
CHEMBL459689
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Basic Information
| ChEMBL ID | CHEMBL459689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBYYGODJBZAJJF-WOJBJXKFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
2.86
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
EC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | IC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by... | 19208472 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calc... | 19208472 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 1995.26 | nM | 5.7 | Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calc... | 19208472 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma | IC50 | = | 3981.07 | nM | 5.4 | Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human... | 19208472 |
| 5-hydroxytryptamine receptor 3A | IC50 | = | 25118.86 | nM | 4.6 | Antagonist activity at human 5HT3 receptor by calcium influx assay | 19208472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Unchecked | 4 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine