Compound Detail
CHEMBL1257616
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Basic Information
| ChEMBL ID | CHEMBL1257616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPCRANFRFIPFAF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
4.51
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.54 | 6.54 | 292.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 2.61 | nM | 8.58 | Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillatio... | 20801650 |
| D(2) dopamine receptor | Ki | = | 3.03 | nM | 8.52 | Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO... | 20801650 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3.85 | nM | 8.41 | Binding affinity to human 5HT2A receptor | 20801650 |
| Sodium-dependent serotonin transporter | Ki | = | 292.0 | nM | 6.54 | 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