Compound Detail
CHEMBL206100
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Basic Information
| ChEMBL ID | CHEMBL206100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPHRXVUYWVWSTP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
159.1
MW (Da)
-2.10
ALogP
5
HBA
2
HBD
116.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL3754 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 4.07 | 4.07 | 86000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | EC50 | = | 6300.0 | nM | 5.2 | Vasodilator activity assessed as ability to relax phenylephrine-induced contract... | 16686532 |
| Beta-2 adrenergic receptor | EC50 | = | 6300.0 | nM | 5.2 | Vasodilating activity against phenylephrine-induced contractions in rat thoracic... | 17845020 |
| Beta-2 adrenergic receptor | EC50 | = | 86000.0 | nM | 4.07 | Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... | 17845020 |
| Beta-2 adrenergic receptor | EC50 | = | 86000.0 | nM | 4.07 | Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... | 17845020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28027869 | 10.1016/j.bmcl.2016.12.041 | No relevant target | 6 |
| 17845020 | 10.1021/jm0704595 | Beta-2 adrenergic receptor | 4 |
| 16686532 | 10.1021/jm0510530 | Alpha-1D adrenergic receptor | 2 |
| 28027869 | 10.1016/j.bmcl.2016.12.041 | Oryctolagus cuniculus | 2 |
| 16686532 | 10.1021/jm0510530 | Radical scavenging activity | 1 |
| 17845020 | 10.1021/jm0704595 | Unchecked | 1 |
| 17845020 | 10.1021/jm0704595 | Liver microsomes | 1 |
| 18706821 | 10.1016/j.bmc.2008.07.077 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine