Compound Detail
CHEMBL1807830
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O=c1[nH]c2c(O)ccc([C@@H](O)CNCC[S+]([O-])CCCNCCc3cccc(Cl)c3)c2s1
Basic Information
| ChEMBL ID | CHEMBL1807830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOMVMHUTJCEUHF-LSJBEEMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.1
MW (Da)
2.54
ALogP
7
HBA
5
HBD
120.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 5.012 | nM | 8.3 | Agonist activity at human adrenergic beta2 receptor expressed in H292 cells asse... | 21723724 |
| Beta-1 adrenergic receptor | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at adrenergic beta1 receptor | 21723724 |
| Beta-1 adrenergic receptor | IC50 | = | 158.49 | nM | 6.8 | Binding affinity to adrenergic beta1 receptor | 21723724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21723724 | 10.1016/j.bmcl.2011.05.097 | Unchecked | 3 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | Beta-1 adrenergic receptor | 2 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | Beta-2 adrenergic receptor | 2 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | No relevant target | 1 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine