Compound Detail
CHEMBL42276
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Basic Information
| ChEMBL ID | CHEMBL42276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFMKJNSSPPAQOQ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.2
MW (Da)
3.59
ALogP
2
HBA
1
HBD
45.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.6 | 7.6 | 25.0 | 2 |
| Serotonin 2 receptors; 5-HT2a & 5-HT2c CHEMBL2096662 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.6 | 5.6 | 2511.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 25.12 | nM | 7.6 | Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed ... | 9572885 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... | 20570529 |
| Serotonin 2 receptors; 5-HT2a & 5-HT2c | Ki | = | 100.0 | nM | 7.0 | Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... | 20570529 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2511.89 | nM | 5.6 | Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK ... | 9572885 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2512.0 | nM | 5.6 | Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... | 20570529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572885 | 10.1021/jm970741j | 5-hydroxytryptamine receptor 2A | 1 |
| 9572885 | 10.1021/jm970741j | 5-hydroxytryptamine receptor 2C | 1 |
| 9572885 | 10.1021/jm970741j | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 20570529 | 10.1016/j.bmc.2010.05.017 | 5-hydroxytryptamine receptor 2C | 1 |
| 20570529 | 10.1016/j.bmc.2010.05.017 | 5-hydroxytryptamine receptor 2A | 1 |
| 20570529 | 10.1016/j.bmc.2010.05.017 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
Data from ChEMBL 36 via Core Engine