Compound Detail
CHEMBL133939
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Basic Information
| ChEMBL ID | CHEMBL133939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKEGUJPBCIXABO-LBPRGKRZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
2.81
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL2304407 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 140.0 | nM | 6.85 | Binding affinity against 5-hydroxytryptamine 1A receptor | 1447752 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 420.0 | nM | 6.38 | Binding affinity against 5-hydroxytryptamine 1D receptor | 1447752 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 680.0 | nM | 6.17 | Binding affinity against 5-hydroxytryptamine 2 receptor using [125I]DOI as radio... | 1447752 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 1200.0 | nM | 5.92 | Binding affinity against 5-hydroxytryptamine 1C receptor | 1447752 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 5800.0 | nM | 5.24 | Binding affinity against 5-hydroxytryptamine 1B receptor | 1447752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10514296 | 10.1021/jm990325u | 5-hydroxytryptamine receptor 2A | 2 |
| 1447752 | 10.1021/jm00101a032 | Serotonin 2 (5-HT2) receptor | 2 |
| 1447752 | 10.1021/jm00101a032 | 5-hydroxytryptamine receptor 1A | 1 |
| 1447752 | 10.1021/jm00101a032 | 5-hydroxytryptamine receptor 1B | 1 |
| 1447752 | 10.1021/jm00101a032 | 5-hydroxytryptamine receptor 2C | 1 |
| 1447752 | 10.1021/jm00101a032 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine