Compound Detail
CHEMBL454407
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Basic Information
| ChEMBL ID | CHEMBL454407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKXYLXZLODSKCD-QZTJIDSGSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
2.37
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.9
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.16 | 5.16 | 6850.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.17 | - | Homo sapiens |
| Fu | 0.31 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by... | 19208472 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 1258.93 | nM | 5.9 | Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calc... | 19208472 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6850.0 | nM | 5.16 | Inhibition of human ERG by patch-clamp technique | 19208472 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 7943.28 | nM | 5.1 | Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calc... | 19208472 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma | IC50 | = | 12589.25 | nM | 4.9 | Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human... | 19208472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Unchecked | 5 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Plasma | 2 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Brain | 2 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Mus musculus | 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 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Heart | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | No relevant target | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | ADMET | 1 |
| 19208472 | 10.1016/j.bmcl.2009.01.073 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine