Compound Detail
CHEMBL552876
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COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccncc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL552876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQEOADLKLLPXPX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194572 |
| Active Moiety | CHEMBL1194572 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.66
ALogP
9
HBA
2
HBD
119.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Phosphodiesterase 1 CHEMBL2095150 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.49 | nM | 9.31 | In vitro inhibition of Phosphodiesterase 4 from guinea pig lung | 10090791 |
| Phosphodiesterase 3 | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibition of Phosphodiesterase 3 activity from guinea pig cardiac vent... | 10090791 |
| Phosphodiesterase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Phosphodiesterase 1 of guinea pig cardiac ventricle | 10090791 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Phosphodiesterase 5 of guinea pig lung | 10090791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10090791 | 10.1021/jm980314l | Cavia porcellus | 7 |
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 4 | 2 |
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 1 | 1 |
| 10090791 | 10.1021/jm980314l | Phosphodiesterase 3 | 1 |
| 10090791 | 10.1021/jm980314l | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine