Compound Detail
CHEMBL80246
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Basic Information
| ChEMBL ID | CHEMBL80246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMGZRIYJGAGANE-ZETCQYMHSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
262.2
MW (Da)
2.55
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.31
Ki 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.31 | 7.31 | 49.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.37 | 6.37 | 432.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.97 | 5.97 | 1063.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 26.0 | nM | 7.58 | Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... | 15081042 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 49.0 | nM | 7.31 | Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... | 15081042 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 88.0 | nM | 7.06 | Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... | 15081042 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 130.0 | nM | 6.89 | Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... | 15081042 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 432.0 | nM | 6.37 | Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... | 15081042 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1063.0 | nM | 5.97 | Functional activity against human 5-hydroxytryptamine 2A receptor expressed in C... | 15081042 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081042 | 10.1016/j.bmcl.2003.05.001 | 5-hydroxytryptamine receptor 2A | 3 |
| 15081042 | 10.1016/j.bmcl.2003.05.001 | 5-hydroxytryptamine receptor 2B | 3 |
| 15081042 | 10.1016/j.bmcl.2003.05.001 | 5-hydroxytryptamine receptor 2C | 3 |
Data from ChEMBL 36 via Core Engine