Compound Detail
CHEMBL483825
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Basic Information
| ChEMBL ID | CHEMBL483825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCTYWRARKVGOBK-CQSZACIVSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
3.17
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.86
Ki 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.08 | 5.08 | 8320.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 251.19 | nM | 6.6 | Displacement of [125I]-HEAT from human adrenergic alpha1A receptor expressed in ... | 30108948 |
| Alpha-1D adrenergic receptor | Ki | = | 630.96 | nM | 6.2 | Displacement of [125I]-HEAT from human adrenergic alpha1D receptor expressed in ... | 30108948 |
| RAW264.7 | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells incubated for... | 33454546 |
| Cholinesterase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mi... | 37172474 |
| Alpha-1B adrenergic receptor | Ki | = | 3162.28 | nM | 5.5 | Displacement of [125I]-HEAT from human adrenergic alpha1B receptor expressed in ... | 30108948 |
| Acetylcholinesterase | IC50 | = | 8320.0 | nM | 5.08 | Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubate... | 37172474 |
| D(2) dopamine receptor | IC50 | = | 18800.0 | nM | 4.73 | Antagonist activity at D2R (unknown origin) | 37172474 |
Literature References
Data from ChEMBL 36 via Core Engine