Compound Detail
CHEMBL1289721
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Basic Information
| ChEMBL ID | CHEMBL1289721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXWZKIFEDVSRQM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
5.13
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.9 | mL.min-1.g-1 | Homo sapiens |
| CL | 2.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.259 | nM | 8.9 | Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... | 20951584 |
| Sodium-dependent serotonin transporter | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... | 20951584 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 39.81 | nM | 7.4 | Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ... | 20951584 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1995.26 | nM | 5.7 | 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 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 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine