Compound Detail
CHEMBL3742276
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Basic Information
| ChEMBL ID | CHEMBL3742276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQUFQSJEIIVCFR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.25
ALogP
6
HBA
0
HBD
78.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 7.33 | 7.33 | 46.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | IC50 | 6.7 | 6.7 | 199.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | IC50 | = | 10.07 | nM | 8.0 | Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a... | 26643219 |
| Alpha-1A adrenergic receptor | IC50 | = | 46.44 | nM | 7.33 | Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a... | 26643219 |
| Alpha-1B adrenergic receptor | IC50 | = | 199.0 | nM | 6.7 | Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a... | 26643219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26643219 | 10.1016/j.bmc.2015.11.020 | Unchecked | 2 |
| 26643219 | 10.1016/j.bmc.2015.11.020 | Alpha-1A adrenergic receptor | 1 |
| 26643219 | 10.1016/j.bmc.2015.11.020 | Alpha-1B adrenergic receptor | 1 |
| 26643219 | 10.1016/j.bmc.2015.11.020 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine