Compound Detail
CHEMBL42881
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Basic Information
| ChEMBL ID | CHEMBL42881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZCSRUFBZKPHIU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
1.33
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.3 | 6.3 | 500.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.92 | 5.92 | 1193.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 500.0 | nM | 6.3 | In vitro binding affinity against 5-hydroxytryptamine 1A receptor of rat cerebra... | 9171874 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 500.0 | nM | 6.3 | Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT... | 8893838 |
| Adrenergic receptor alpha-1 | Ki | = | 1193.0 | nM | 5.92 | In vitro binding affinity against alpha-1 adrenergic receptor of rat cerebral co... | 9171874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171874 | 10.1021/jm960744g | 5-hydroxytryptamine receptor 1A | 1 |
| 9171874 | 10.1021/jm960744g | Adrenergic receptor alpha-1 | 1 |
| 8893838 | 10.1021/jm960416g | 5-hydroxytryptamine receptor 1A | 1 |
| 8893838 | 10.1021/jm960416g | Adrenergic receptor alpha-1 | 1 |
| 8893838 | 10.1021/jm960416g | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine