Compound Detail
CHEMBL251372
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CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(C)(C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL251372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZULQWWYGPITKAW-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
3.55
ALogP
7
HBA
4
HBD
135.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 8.19 | 8.19 | 6.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse... | 17911024 |
| Beta-3 adrenergic receptor | EC50 | = | 6.5 | nM | 8.19 | Agonist activity at rat beta-3 adrenergic receptor | 17911024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17911024 | 10.1016/j.bmcl.2007.09.011 | Rattus norvegicus | 8 |
| 17911024 | 10.1016/j.bmcl.2007.09.011 | Beta-3 adrenergic receptor | 3 |
| 17911024 | 10.1016/j.bmcl.2007.09.011 | Beta-2 adrenergic receptor | 2 |
| 17911024 | 10.1016/j.bmcl.2007.09.011 | Beta-1 adrenergic receptor | 2 |
| 17911024 | 10.1016/j.bmcl.2007.09.011 | Atrium | 1 |
Data from ChEMBL 36 via Core Engine