Compound Detail
CHEMBL61822
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COc1ccc(C2=NN(c3ccc(C4=NNC(=O)CC4C)cc3)C(=O)C3CC=CCC23)cc1OC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL61822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSIVVLNKOBRHFI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.21
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.52
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 15.85 | nM | 7.8 | inhibition of cAMP-specific phosphodiesterase 4 (PDE4) was determined in cytosol... | 12723963 |
| Phosphodiesterase 3 | IC50 | = | 501.19 | nM | 6.3 | Inhibition of dual cGMP-inhibited phosphodiesterase 3 (PDE3) was determined in h... | 12723963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723963 | 10.1021/jm030776l | Phosphodiesterase 3 | 1 |
| 12723963 | 10.1021/jm030776l | Phosphodiesterase 4 | 1 |
| 12723963 | 10.1021/jm030776l | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine