Compound Detail
CHEMBL1290596
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Basic Information
| ChEMBL ID | CHEMBL1290596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZFUYHDDVGBTOS-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
4.10
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.7943 | nM | 9.1 | Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... | 20951584 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 5.012 | nM | 8.3 | Agonist activity at human 5-HT1D receptor expressed in CHO cells assessed as sti... | 20951584 |
| Sodium-dependent serotonin transporter | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... | 20951584 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as sti... | 20951584 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3981.07 | nM | 5.4 | Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximit... | 20951584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Rattus norvegicus | 4 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Liver microsomes | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1A | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1B | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1D | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | ADMET | 1 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Sodium-dependent serotonin transporter | 1 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine