Compound Detail
CHEMBL590331
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Basic Information
| ChEMBL ID | CHEMBL590331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJFUCAPBXYJVNU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
0.47
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.55
EC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.32 | 6.32 | 479.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 34.0 | nM | 7.47 | Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells ... | 20022752 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 280.0 | nM | 6.55 | Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK... | 20022752 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 479.0 | nM | 6.32 | Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK... | 20022752 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 600.0 | nM | 6.22 | Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK... | 20022752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20022752 | 10.1016/j.bmcl.2009.12.014 | 5-hydroxytryptamine receptor 2A | 3 |
| 20022752 | 10.1016/j.bmcl.2009.12.014 | 5-hydroxytryptamine receptor 2C | 3 |
| 20022752 | 10.1016/j.bmcl.2009.12.014 | 5-hydroxytryptamine receptor 2B | 3 |
Data from ChEMBL 36 via Core Engine