Compound Detail
CHEMBL539265
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COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cccnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2.Cl
Basic Information
| ChEMBL ID | CHEMBL539265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPLXWGCWCSGGPX-BOXHHOBZSA-N |
| Parent Compound | CHEMBL1189673 |
| Active Moiety | CHEMBL1189673 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.61
ALogP
9
HBA
1
HBD
111.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of phosphodiesterase 4 | 12824031 |
| Phosphodiesterase 4 | Ki | = | 6.5 | nM | 8.19 | 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