Compound Detail
CHEMBL31966
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Basic Information
| ChEMBL ID | CHEMBL31966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXTHAGZLFHEXKF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
306.6
MW (Da)
1.23
ALogP
5
HBA
1
HBD
58.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.09 | 6.09 | 820.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Dopamine receptor CHEMBL2093868 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 820.0 | nM | 6.09 | In vitro binding affinity was measured as the inhibition of [3H]WB-4101 binding ... | 3016265 |
| Adrenergic receptor alpha-2 | Ki | = | 1600.0 | nM | 5.8 | In vitro binding affinity was measured as the inhibition of [3H]clonidine bindin... | 3016265 |
| Dopamine receptor | Ki | = | 10000.0 | nM | 5.0 | In vitro binding affinity to Dopamine receptors of rat striatal membranes by [3H... | 3016265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3016265 | 10.1021/jm00158a013 | Dopamine receptor | 1 |
| 3016265 | 10.1021/jm00158a013 | Adrenergic receptor alpha-1 | 1 |
| 3016265 | 10.1021/jm00158a013 | Adrenergic receptor alpha-2 | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine