Compound Detail
CHEMBL3400597
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Basic Information
| ChEMBL ID | CHEMBL3400597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFFLBWRKQXJYFL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3547118 |
| Active Moiety | CHEMBL3547118 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.9
MW (Da)
2.86
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.6
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 6.86 | 6.86 | 138.2 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.01 | 6.01 | 977.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | EC50 | = | 2.53 | nM | 8.6 | Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated f... | 25813897 |
| Adrenergic receptor alpha-1 | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]prazosin from rat cerebral cortex alpha-1 adrenergic recepto... | 25813897 |
| Alpha-1A adrenergic receptor | EC50 | = | 138.2 | nM | 6.86 | Antagonist activity at alpha-1A adrenergic receptor (unknown origin) incubated f... | 25813897 |
| Adrenergic receptor alpha-2 | Ki | = | 977.24 | nM | 6.01 | Displacement of [3H]clonidine from rat cerebral cortex alpha-2 adrenergic recept... | 25813897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25813897 | 10.1016/j.bmc.2015.03.009 | Rattus norvegicus | 2 |
| 25813897 | 10.1016/j.bmc.2015.03.009 | Adrenergic receptor alpha-1 | 1 |
| 25813897 | 10.1016/j.bmc.2015.03.009 | Adrenergic receptor alpha-2 | 1 |
| 25813897 | 10.1016/j.bmc.2015.03.009 | Alpha-1A adrenergic receptor | 1 |
| 25813897 | 10.1016/j.bmc.2015.03.009 | Alpha-1B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine