Compound Detail
CHEMBL111376
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Basic Information
| ChEMBL ID | CHEMBL111376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCBRBANXBGKQFO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.24
ALogP
2
HBA
2
HBD
51.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.5 | nM | 8.82 | In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT... | 8568822 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta | 8568822 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 42.0 | nM | 7.38 | In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DP... | 8568822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568822 | 10.1021/jm950498t | 5-hydroxytryptamine receptor 1D | 2 |
| 8568822 | 10.1021/jm950498t | 5-hydroxytryptamine receptor 1A | 1 |
| 8568822 | 10.1021/jm950498t | 5-hydroxytryptamine receptor 1B | 1 |
| 8568822 | 10.1021/jm950498t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine