Compound Detail
CHEMBL2260986
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C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2260986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMACOKKNLCJGHY-KOSHJBKYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.56
ALogP
7
HBA
4
HBD
137.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.27 | 9.27 | 0.5 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.54 | nM | 9.27 | Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | 21170122 |
| Beta-2 adrenergic receptor | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at Homo sapiens (human) beta2 adrenoreceptor | 21170122 |
| Beta-1 adrenergic receptor | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at Homo sapiens (human) beta1 adrenoreceptor | 21170122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21170122 | 10.1007/s00044-009-9257-x | Beta-3 adrenergic receptor | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-1 adrenergic receptor | 1 |
| 21170122 | 10.1007/s00044-009-9257-x | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine