Compound Detail
CHEMBL54769
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Basic Information
| ChEMBL ID | CHEMBL54769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYDOGWHFDKBYAC-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
425.3
MW (Da)
4.93
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.5 | 8.495 | 3.2 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Serotonin 2 receptors; 5-HT2a & 5-HT2c CHEMBL2096662 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.4 | 5.4 | 3981.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 3.162 | nM | 8.5 | Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 ... | 10969986 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE... | 20570529 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 630.96 | nM | 6.2 | Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displac... | 10969986 |
| Serotonin 2 receptors; 5-HT2a & 5-HT2c | Ki | = | 1260.0 | nM | 5.9 | Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5... | 20570529 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3981.0 | nM | 5.4 | Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i... | 20570529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10969986 | 10.1016/s0960-894x(00)00364-4 | 5-hydroxytryptamine receptor 2C | 1 |
| 10969986 | 10.1016/s0960-894x(00)00364-4 | 5-hydroxytryptamine receptor 2A | 1 |
| 10969986 | 10.1016/s0960-894x(00)00364-4 | 5-hydroxytryptamine receptor 2B | 1 |
| 10969986 | 10.1016/s0960-894x(00)00364-4 | Rattus norvegicus | 1 |
| 10969986 | 10.1016/s0960-894x(00)00364-4 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 10969986 | 10.1016/s0960-894x(00)00364-4 | Serotonin receptor (2b and 2c) | 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