Compound Detail
CHEMBL3113971
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COc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c(NS(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL3113971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIKHPFHYUYLQDN-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
647.5
MW (Da)
5.54
ALogP
8
HBA
1
HBD
127.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.73 | nM | 9.14 | Inhibition of PDE4 isolated from human U937 cells assessed as reduction in cAMP ... | 24400806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24400806 | 10.1021/jm401549m | Phosphodiesterase 4 | 2 |
Data from ChEMBL 36 via Core Engine