Compound Detail
CHEMBL3916182
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Basic Information
| ChEMBL ID | CHEMBL3916182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOTTYHVEFWTDND-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.56
ALogP
4
HBA
1
HBD
46.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 7.34 | 7.34 | 45.4 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 5.39 | 5.39 | 4038.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | IC50 | = | 17.6 | nM | 7.75 | Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoce... | 27709945 |
| Alpha-1A adrenergic receptor | IC50 | = | 45.4 | nM | 7.34 | Antagonist activity at alpha1A adrenoceptor in Sprague-Dawley rat urethra assess... | 27709945 |
| Alpha-1D adrenergic receptor | IC50 | = | 4038.0 | nM | 5.39 | Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoce... | 27709945 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of human ERG | 27709945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27709945 | 10.1021/acs.jmedchem.6b01217 | Alpha-1A adrenergic receptor | 3 |
| 27709945 | 10.1021/acs.jmedchem.6b01217 | Unchecked | 3 |
| 27709945 | 10.1021/acs.jmedchem.6b01217 | Alpha-1B adrenergic receptor | 2 |
| 27709945 | 10.1021/acs.jmedchem.6b01217 | Rattus norvegicus | 2 |
| 27709945 | 10.1021/acs.jmedchem.6b01217 | Alpha-1D adrenergic receptor | 1 |
| 27709945 | 10.1021/acs.jmedchem.6b01217 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine