Compound Detail
CHEMBL71033
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Basic Information
| ChEMBL ID | CHEMBL71033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPUVYOKQAJEFBO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
188.3
MW (Da)
1.85
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL5857 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.66 | 5.66 | 2210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | Ki | = | 82.0 | nM | 7.09 | Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine f... | 22795332 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 2210.0 | nM | 5.66 | Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT tr... | 9632357 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 2210.0 | nM | 5.66 | Binding affinity towards human 5-hydroxytryptamine 1D receptor | 15324890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1B | 1 |
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1D | 1 |
| 9632357 | 10.1021/jm970513p | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 15324890 | 10.1016/j.bmcl.2004.06.085 | 5-hydroxytryptamine receptor 1B | 1 |
| 15324890 | 10.1016/j.bmcl.2004.06.085 | 5-hydroxytryptamine receptor 1D | 1 |
| 15324890 | 10.1016/j.bmcl.2004.06.085 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Trace amine-associated receptor 1 | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine