Compound Detail
CHEMBL442225
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C[C@H](Cc1c[nH]c2c(S(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
Basic Information
| ChEMBL ID | CHEMBL442225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVQLGSIODBNTES-OSPHWJPCSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
3.21
ALogP
7
HBA
5
HBD
154.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.33
Ki 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.33 | 9.33 | 0.5 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.47 | nM | 9.33 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546708 |
| Beta-3 adrenergic receptor | Ki | = | 1.1 | nM | 8.96 | Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... | 15546708 |
| Beta-2 adrenergic receptor | EC50 | = | 13.0 | nM | 7.89 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546708 |
| Beta-2 adrenergic receptor | Ki | = | 20.0 | nM | 7.7 | Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... | 15546708 |
| Beta-1 adrenergic receptor | EC50 | = | 26.0 | nM | 7.58 | Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... | 15546708 |
| Beta-1 adrenergic receptor | Ki | = | 34.0 | nM | 7.47 | Binding inhibition constant was determined by inhibition of [125I]-iodocyanopind... | 15546708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546708 | 10.1016/j.bmcl.2004.09.054 | Beta-3 adrenergic receptor | 3 |
| 15546708 | 10.1016/j.bmcl.2004.09.054 | Beta-1 adrenergic receptor | 3 |
| 15546708 | 10.1016/j.bmcl.2004.09.054 | Beta-2 adrenergic receptor | 3 |
Data from ChEMBL 36 via Core Engine