Compound Detail
CHEMBL115750
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Basic Information
| ChEMBL ID | CHEMBL115750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIGIUWIAMJSRBS-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
3.68
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
EC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.82 | 8.82 | 1.5 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.8 | nM | 9.1 | Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... | 10052976 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.8 | nM | 9.1 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 9357515 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.5 | nM | 8.82 | Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hyd... | 10052976 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.5 | nM | 8.82 | Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytrypta... | 9357515 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 120.0 | nM | 6.92 | Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... | 10052976 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 120.0 | nM | 6.92 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... | 9357515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052976 | 10.1021/jm980569z | 5-hydroxytryptamine receptor 1D | 3 |
| 9357515 | 10.1021/jm9704560 | 5-hydroxytryptamine receptor 1D | 3 |
| 10052976 | 10.1021/jm980569z | 5-hydroxytryptamine receptor 1B | 1 |
| 10052976 | 10.1021/jm980569z | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 9357515 | 10.1021/jm9704560 | 5-hydroxytryptamine receptor 1B | 1 |
| 9357515 | 10.1021/jm9704560 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine