Compound Detail
CHEMBL1257494
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Basic Information
| ChEMBL ID | CHEMBL1257494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYXWLYUNZBLYDF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
3.98
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.71 | 6.71 | 194.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.615 | nM | 9.21 | Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillatio... | 20801650 |
| D(2) dopamine receptor | Ki | = | 6.81 | nM | 8.17 | Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO... | 20801650 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 9.43 | nM | 8.03 | Binding affinity to human 5HT2A receptor | 20801650 |
| Sodium-dependent serotonin transporter | Ki | = | 194.0 | nM | 6.71 | 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