Compound Detail
CHEMBL59953
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COc1ccc(C2=NN(CC(=O)Nc3ccc(-c4ccc(O)nn4)cc3)C(=O)C3CC=CCC23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL59953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTTVHKKGMZTQQL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.63
ALogP
8
HBA
2
HBD
126.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 7.943 | nM | 8.1 | inhibition of cAMP-specific phosphodiesterase 4 (PDE4) was determined in cytosol... | 12723963 |
| Phosphodiesterase 3 | IC50 | = | 1258.93 | nM | 5.9 | 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