Compound Detail
CHEMBL3113938
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O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3113938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLXXHGAJJHJBAL-QFIPXVFZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
6.81
ALogP
5
HBA
0
HBD
71.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.8 | 9.265 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of PDE4 isolated from human U937 cells assessed as reduction in cAMP ... | 24400806 |
| Phosphodiesterase 4 | IC50 | = | 1.85 | nM | 8.73 | Inhibition of PDE4 activity in human PBMC assessed as inhibition of LPS-induced ... | 24400806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24400806 | 10.1021/jm401549m | Phosphodiesterase 4 | 2 |
Data from ChEMBL 36 via Core Engine