Compound Detail
CHEMBL111189
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Basic Information
| ChEMBL ID | CHEMBL111189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWPTVVFLXLCOBI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
4.30
ALogP
5
HBA
0
HBD
40.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.54
Kd 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Kd | 6.83 | 6.83 | 147.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 6.8 | 6.8 | 158.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.54 | 6.54 | 288.4 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Kd | = | 147.91 | nM | 6.83 | Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... | 11754579 |
| 5-hydroxytryptamine receptor 2B | Kd | = | 158.49 | nM | 6.8 | Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... | 11754579 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 288.4 | nM | 6.54 | Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex | 11754579 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 288.4 | nM | 6.54 | Kinetic inhibition constant evaluated by measuring serotonergic activity | 10966742 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 398.11 | nM | 6.4 | Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... | 11754579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754579 | 10.1021/jm011014y | 5-hydroxytryptamine receptor 2A | 2 |
| 11754579 | 10.1021/jm011014y | 5-hydroxytryptamine receptor 2B | 1 |
| 11754579 | 10.1021/jm011014y | 5-hydroxytryptamine receptor 2C | 1 |
| 11754579 | 10.1021/jm011014y | Serotonin receptor 2a and 2b (5HT2A and 5HT2B) | 1 |
| 11754579 | 10.1021/jm011014y | Serotonin receptor 2a and 2c (5HT2A and 5HT2C) | 1 |
| 10966742 | 10.1021/jm000941m | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine