Compound Detail
CHEMBL545700
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cncnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2.Cl
Basic Information
| ChEMBL ID | CHEMBL545700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKYRIDXBULFSOI-BDQAORGHSA-N |
| Parent Compound | CHEMBL1194175 |
| Active Moiety | CHEMBL1194175 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
3.01
ALogP
10
HBA
1
HBD
124.6
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 8.52
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of phosphodiesterase 4 | 12824031 |
| Phosphodiesterase 4 | Ki | = | 5.4 | nM | 8.27 | 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 |
Data from ChEMBL 36 via Core Engine