Compound Detail
CHEMBL202616
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Basic Information
| ChEMBL ID | CHEMBL202616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HECOADMZVNOEPY-SFHVURJKSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
5.52
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.57
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.87 | 6.87 | 136.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.74 | 6.74 | 181.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 6.65 | 6.65 | 222.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]5-HT from human 5HT2C | 16257207 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 27.0 | nM | 7.57 | Binding to human 5HT2B receptor expressed in CHO cells | 16257207 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 52.0 | nM | 7.28 | Binding to human 5HT2C receptor expressed in CHO cells | 16257207 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 136.0 | nM | 6.87 | Displacement of [3H]5-HT from human 5HT2B | 16257207 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 181.0 | nM | 6.74 | Displacement of [125I]DOI from human 5HT2A | 16257207 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 222.0 | nM | 6.65 | Binding to human 5HT2A receptor expressed in CHO cells | 16257207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16257207 | 10.1016/j.bmcl.2005.10.029 | 5-hydroxytryptamine receptor 2A | 3 |
| 16257207 | 10.1016/j.bmcl.2005.10.029 | 5-hydroxytryptamine receptor 2B | 3 |
| 16257207 | 10.1016/j.bmcl.2005.10.029 | 5-hydroxytryptamine receptor 2C | 3 |
Data from ChEMBL 36 via Core Engine