Compound Detail
CHEMBL469375
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Basic Information
| ChEMBL ID | CHEMBL469375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXAUCMFDVSJMGT-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
3.65
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
EC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 7.2 | 7.2 | 63.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells | 19286377 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.585 | nM | 8.8 | Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillatio... | 19286377 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 3.162 | nM | 8.5 | Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillatio... | 19286377 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 63.1 | nM | 7.2 | Agonist activity at human 5HT1B assessed as GTPgammaS binding by scintillation p... | 19286377 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5011.87 | nM | 5.3 | 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 | Rattus norvegicus | 4 |
| 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 | Liver microsomes | 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 |
| 19286377 | 10.1016/j.bmcl.2009.02.056 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine