Compound Detail
CHEMBL3099249
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COc1ccc(C2=NN(CCCCCCOc3ccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(NC=O)c4)cc3)C(=O)C3CCCCC23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3099249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBTNVOYZSMLSOC-QBOGKVSWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
700.9
MW (Da)
6.22
ALogP
9
HBA
4
HBD
141.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.0
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 9.0 | 8.99 | 1.0 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as rel... | 24300734 |
| Beta-2 adrenergic receptor | EC50 | = | 1.05 | nM | 8.98 | Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as rel... | 24300734 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 92.0 | nM | 7.04 | 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 | 4 |
| 24300734 | 10.1016/j.bmcl.2013.11.028 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine