Compound Detail
CHEMBL39331
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Basic Information
| ChEMBL ID | CHEMBL39331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLCUFIVGGFREKB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.32
ALogP
5
HBA
2
HBD
90.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL4105 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.7943 | nM | 9.1 | Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor ... | 8496922 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 5.012 | nM | 8.3 | Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor | 8496922 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 794.33 | nM | 6.1 | Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor | 8496922 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 1000.0 | nM | 6.0 | isplacement of [3H]DOB from rat cortex homogenate 5-hydroxytryptamine 2 receptor | 8496922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496922 | 10.1021/jm00063a003 | 5-hydroxytryptamine receptor 1D | 1 |
| 8496922 | 10.1021/jm00063a003 | 5-hydroxytryptamine receptor 1A | 1 |
| 8496922 | 10.1021/jm00063a003 | 5-hydroxytryptamine receptor 2C | 1 |
| 8496922 | 10.1021/jm00063a003 | Serotonin 2 (5-HT2) receptor | 1 |
| 8496922 | 10.1021/jm00063a003 | Serotonin 3 (5-HT3) receptor | 1 |
Data from ChEMBL 36 via Core Engine