Compound Detail
CHEMBL513875
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Basic Information
| ChEMBL ID | CHEMBL513875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INSXYAKGDZOZMK-GOSISDBHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.79
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.7 | 8.7 | 2.0 | 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 1A | Ki | = | 0.1995 | nM | 9.7 | Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillatio... | 19286377 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.3162 | nM | 9.5 | Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillatio... | 19286377 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.995 | nM | 8.7 | Antagonist activity at human 5HT1B assessed as GTPgammaS binding by scintillatio... | 19286377 |
| Sodium-dependent serotonin transporter | Ki | = | 1.995 | nM | 8.7 | 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