Compound Detail
CHEMBL543016
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COc1cc2cc(CO)cc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL543016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFWBDDNXWCUTGW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191860 |
| Active Moiety | CHEMBL1191860 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.17
ALogP
8
HBA
1
HBD
99.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.15 | 9.15 | 0.7 | 2 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of phosphodiesterase 4 | 12824031 |
| Phosphodiesterase 4 | IC50 | = | 0.7 | nM | 9.15 | In vitro inhibition of Phosphodiesterase 4 from guinea pig lung | 10090791 |
| Phosphodiesterase 4 | Ki | = | 3.0 | nM | 8.52 | Inhibition of rolipram binding to phosphodiesterase 4 | 12824031 |
| Phosphodiesterase 3 | IC50 | = | 81.0 | nM | 7.09 | In vitro inhibition of Phosphodiesterase 3 activity from guinea pig cardiac vent... | 10090791 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Phosphodiesterase 5 of guinea pig lung | 10090791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824031 | 10.1016/s0960-894x(03)00438-4 | Phosphodiesterase 4 | 3 |
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 4 | 2 |
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 3 | 1 |
| 10090791 | 10.1021/jm980314l | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 10090791 | 10.1021/jm980314l | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine