Compound Detail
CHEMBL544766
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COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5nccs5)c5ccccc5c4=O)c3)c2cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL544766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YARRZCAZNYMFOV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193372 |
| Active Moiety | CHEMBL1193372 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.63
ALogP
10
HBA
1
HBD
112.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of phosphodiesterase 4 | 12824031 |
| Phosphodiesterase 4 | Ki | = | 1.7 | nM | 8.77 | Inhibition of rolipram binding to phosphodiesterase 4 | 12824031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824031 | 10.1016/s0960-894x(03)00438-4 | Phosphodiesterase 4 | 3 |
| 12824031 | 10.1016/s0960-894x(03)00438-4 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine