Compound Detail
CHEMBL477008
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Basic Information
| ChEMBL ID | CHEMBL477008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAQUYJAFLAKYAE-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.93
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.19 | 7.19 | 64.6 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.55 | 5.55 | 2818.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 19.95 | nM | 7.7 | Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as i... | 19146417 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells | 19146417 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 64.57 | nM | 7.19 | Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells | 19146417 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 2818.38 | nM | 5.55 | Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells | 19146417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2A | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2B | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2C | 1 |
| 19146417 | 10.1021/jm800962k | Mas-related G-protein coupled receptor member X1 | 1 |
Data from ChEMBL 36 via Core Engine