Compound Detail
CHEMBL53349
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Basic Information
| ChEMBL ID | CHEMBL53349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQJCUCYJHHAAPI-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
2.83
ALogP
3
HBA
1
HBD
36.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.2
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL4105 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 6.2 | 6.2 | 631.0 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 63.1 | nM | 7.2 | Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogena... | 7752204 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 316.23 | nM | 6.5 | Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membran... | 7752204 |
| Oryctolagus cuniculus | EC50 | = | 630.96 | nM | 6.2 | Functional activity was determined by the contraction of New Zealand white rabbi... | 7752204 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytrypt... | 7752204 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 3162.28 | nM | 5.5 | Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membran... | 7752204 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 7943.28 | nM | 5.1 | Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membran... | 7752204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7752204 | 10.1021/jm00010a025 | 5-hydroxytryptamine receptor 1D | 1 |
| 7752204 | 10.1021/jm00010a025 | No relevant target | 1 |
| 7752204 | 10.1021/jm00010a025 | 5-hydroxytryptamine receptor 1A | 1 |
| 7752204 | 10.1021/jm00010a025 | 5-hydroxytryptamine receptor 2C | 1 |
| 7752204 | 10.1021/jm00010a025 | 5-hydroxytryptamine receptor 2A | 1 |
| 7752204 | 10.1021/jm00010a025 | Serotonin 3 (5-HT3) receptor | 1 |
| 7752204 | 10.1021/jm00010a025 | Oryctolagus cuniculus | 1 |
| 7752204 | 10.1021/jm00010a025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine