Compound Detail
CHEMBL472289
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Basic Information
| ChEMBL ID | CHEMBL472289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVOMJILQPSVRHS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.26
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
EC50 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 5.012 | nM | 8.3 | Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillatio... | 19286377 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 6.31 | nM | 8.2 | Agonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation p... | 19286377 |
| Sodium-dependent serotonin transporter | Ki | = | 158.49 | nM | 6.8 | Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells | 19286377 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3162.28 | nM | 5.5 | Displacement of [3H]dofetilide human ERG expressed in CHO cells | 19286377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19286377 | 10.1016/j.bmcl.2009.02.056 | 5-hydroxytryptamine receptor 1A | 2 |
| 19286377 | 10.1016/j.bmcl.2009.02.056 | 5-hydroxytryptamine receptor 1B | 2 |
| 19286377 | 10.1016/j.bmcl.2009.02.056 | 5-hydroxytryptamine receptor 1D | 2 |
| 19286377 | 10.1016/j.bmcl.2009.02.056 | Sodium-dependent serotonin transporter | 1 |
| 19286377 | 10.1016/j.bmcl.2009.02.056 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine