Compound Detail
CHEMBL1951068
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COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1951068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYDUYTLCMWZTJY-XUNZJTMSSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
3.43
ALogP
8
HBA
4
HBD
132.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.9
IC50 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 6.9 | 6.9 | 125.9 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 6.55 | 6.55 | 284.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 125.89 | nM | 6.9 | Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of h... | 22297114 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 284.0 | nM | 6.55 | Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by c... | 22297114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22297114 | 10.1016/j.bmcl.2012.01.013 | Beta-2 adrenergic receptor | 3 |
| 22297114 | 10.1016/j.bmcl.2012.01.013 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine