Compound Detail
CHEMBL594469
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Basic Information
| ChEMBL ID | CHEMBL594469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUSWEWCVDWRQPZ-KRWDZBQOSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
2.97
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.85
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.82 | 6.82 | 153.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 1.4 | nM | 8.85 | Agonist activity against human 5HT2C receptor by FLIPR assay | 19914063 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 15.0 | nM | 7.82 | Displacement of [125I]DOI from rat 5HT2A receptor expressed in mouse 3T3 cells | 19914063 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 25.0 | nM | 7.6 | Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT | 19914063 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 153.0 | nM | 6.82 | Displacement of [125I]DOI from human 5HT2B receptor expressed in CHO cells | 19914063 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity against human 5HT2A receptor by FLIPR assay | 19914063 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 2700.0 | nM | 5.57 | Agonist activity against human 5HT2B receptor by FLIPR assay | 19914063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19914063 | 10.1016/j.bmcl.2009.10.112 | 5-hydroxytryptamine receptor 2C | 3 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | 5-hydroxytryptamine receptor 2A | 3 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | 5-hydroxytryptamine receptor 2B | 3 |
Data from ChEMBL 36 via Core Engine