Compound Detail
CHEMBL2012521
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CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.Cl
Basic Information
| ChEMBL ID | CHEMBL2012521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXJMSVGWWYAGRR-FTBISJDPSA-N |
| Parent Compound | CHEMBL2012520 |
| Active Moiety | CHEMBL2012520 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.96
ALogP
6
HBA
4
HBD
122.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 2.4 | nM | 8.62 | Agonist activity at human adrenergic beta3 receptor expressed in DHB-11 CHO cell... | 24900353 |
| Beta-3 adrenergic receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at rat adrenergic beta3 receptor expressed in DHB-11 CHO cells ... | 24900353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900353 | 10.1021/ml200071k | Beta-3 adrenergic receptor | 4 |
| 24900353 | 10.1021/ml200071k | Beta-2 adrenergic receptor | 2 |
| 24900353 | 10.1021/ml200071k | Beta-1 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine