Compound Detail
CHEMBL1258314
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Basic Information
| ChEMBL ID | CHEMBL1258314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCIZDOBRHYWEBN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.95
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.61 | 7.52 | 24.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.04 | nM | 8.52 | Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillatio... | 20801650 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 5.41 | nM | 8.27 | Binding affinity to human 5HT2A receptor | 20801650 |
| D(2) dopamine receptor | Ki | = | 8.59 | nM | 8.07 | Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO... | 20801650 |
| Sodium-dependent serotonin transporter | Ki | = | 24.7 | nM | 7.61 | Displacement of [3H]-citalopram from human serotonin transporter expressed in HE... | 20801650 |
| Sodium-dependent serotonin transporter | Ki | = | 37.4 | nM | 7.43 | Displacement of [3H]-citalopram from human serotonin transporter expressed in HE... | 20801650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20801650 | 10.1016/j.bmcl.2010.08.023 | D(2) dopamine receptor | 2 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Sodium-dependent serotonin transporter | 2 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | 5-hydroxytryptamine receptor 1A | 1 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | 5-hydroxytryptamine receptor 2A | 1 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine