Compound Detail
CHEMBL2112859
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Basic Information
| ChEMBL ID | CHEMBL2112859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWHQPNSSLZNZSS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
4.04
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.9
Kd 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 8.1 | 8.1 | 7.9 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Kd | = | 7.943 | nM | 8.1 | Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus | 8960557 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 12.59 | nM | 7.9 | Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293 | 8960557 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3162.28 | nM | 5.5 | Displacement of [3H]ketanserin from 5-HT2A receptor of rat frontal cortex | 8960557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8960557 | 10.1021/jm960571v | 5-hydroxytryptamine receptor 2A | 1 |
| 8960557 | 10.1021/jm960571v | 5-hydroxytryptamine receptor 2B | 1 |
| 8960557 | 10.1021/jm960571v | 5-hydroxytryptamine receptor 2C | 1 |
| 8960557 | 10.1021/jm960571v | Serotonin receptor 2a and 2c (5HT2A and 5HT2C) | 1 |
Data from ChEMBL 36 via Core Engine