Compound Detail
CHEMBL3099251
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COc1ccc(C2=NN(CCCCCOc3ccc(CC(C)NCC(O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3099251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPPWGDDMIBSRAX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
686.9
MW (Da)
5.83
ALogP
9
HBA
4
HBD
141.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.9
IC50 1 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 7.9 | 7.9 | 12.6 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as rel... | 24300734 |
| Beta-2 adrenergic receptor | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as rel... | 24300734 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 118.0 | nM | 6.93 | Inhibition of human recombinant PDE4B2 assessed as inhibition of cAMP hydrolysis... | 24300734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24300734 | 10.1016/j.bmcl.2013.11.028 | Beta-2 adrenergic receptor | 3 |
| 24300734 | 10.1016/j.bmcl.2013.11.028 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine