Compound Detail
CHEMBL553539
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Cl.O=c1c2ccccc2c(-c2cccnc2)nn1-c1cc(-c2c(CO)c(CO)cc3ccccc23)ccn1
Basic Information
| ChEMBL ID | CHEMBL553539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXQMLTCMVODRIS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194918 |
| Active Moiety | CHEMBL1194918 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.65
ALogP
7
HBA
2
HBD
101.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibition of Phosphodiesterase 4 from guinea pig lung | 10090791 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Phosphodiesterase 5 of guinea pig lung | 10090791 |
| Phosphodiesterase 3 | IC50 | = | 50000.0 | nM | 4.3 | In vitro inhibition of Phosphodiesterase 3 activity from guinea pig cardiac vent... | 10090791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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