Compound Detail
CHEMBL451232
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Basic Information
| ChEMBL ID | CHEMBL451232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSSKZLHARRXFKT-VNUWRVCDSA-N |
| Parent Compound | CHEMBL1186133 |
| Active Moiety | CHEMBL1186133 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
199.7
MW (Da)
2.54
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
EC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 7.04 | 7.04 | 91.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.69 | 6.69 | 203.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.59 | 6.59 | 254.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.98 | 5.98 | 1042.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as c... | 19284718 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]LSD from human 5HT2B receptor | 19284718 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 22.0 | nM | 7.66 | Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as c... | 19284718 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 91.0 | nM | 7.04 | Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as c... | 19284718 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 203.0 | nM | 6.69 | Displacement of [3H]mesulergine from 5HT2C receptor | 19284718 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 254.0 | nM | 6.59 | Displacement of [3H]ketanserin from human 5HT2A receptor | 19284718 |
| Sodium-dependent serotonin transporter | Ki | = | 1042.0 | nM | 5.98 | Displacement of [3H]citalopram from SERT | 19284718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19284718 | 10.1021/jm801354e | 5-hydroxytryptamine receptor 2A | 3 |
| 19284718 | 10.1021/jm801354e | 5-hydroxytryptamine receptor 2B | 3 |
| 19284718 | 10.1021/jm801354e | 5-hydroxytryptamine receptor 2C | 3 |
| 19284718 | 10.1021/jm801354e | Unchecked | 3 |
| 19284718 | 10.1021/jm801354e | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 19284718 | 10.1021/jm801354e | Sodium-dependent serotonin transporter | 1 |
| 19284718 | 10.1021/jm801354e | Sodium-dependent noradrenaline transporter | 1 |
| 19284718 | 10.1021/jm801354e | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine