Compound Detail
CHEMBL361577
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C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL361577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLSDKCKHWHCJSM-CLOONOSVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
3.59
ALogP
7
HBA
3
HBD
128.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 52.0 | nM | 7.28 | Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expr... | 15686912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Beta-3 adrenergic receptor | 2 |
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Beta-1 adrenergic receptor | 2 |
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Beta-2 adrenergic receptor | 2 |
| 15686912 | 10.1016/j.bmcl.2004.12.033 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine