Compound Detail
CHEMBL4742122
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Basic Information
| ChEMBL ID | CHEMBL4742122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGRYGIWQWQUCIB-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.9
MW (Da)
3.49
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.62
Ki 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.82 | 8.795 | 1.5 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.62 | 7.2875 | 24.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.514 | nM | 8.82 | Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... | 30721053 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.7 | nM | 8.77 | Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... | - |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 23.99 | nM | 7.62 | Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... | 30721053 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 45.71 | nM | 7.34 | Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... | 30721053 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 47.86 | nM | 7.32 | Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... | 30721053 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 134.9 | nM | 6.87 | Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... | 30721053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30721053 | 10.1021/acs.jmedchem.9b00062 | 5-hydroxytryptamine receptor 1A | 15 |
| 30721053 | 10.1021/acs.jmedchem.9b00062 | D(2) dopamine receptor | 1 |
| 30721053 | 10.1021/acs.jmedchem.9b00062 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine