Compound Detail
CHEMBL162870
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O=S(=O)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL162870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHHVHHXUMOLHOJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
5.09
ALogP
6
HBA
1
HBD
104.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity against human PDE4A expressed isoform using construct repres... | 12639571 |
| Homo sapiens | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of LPS-induced TNF-alpha production in human whole blood. | 12639571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639571 | 10.1016/s0960-894x(02)01030-2 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 12639571 | 10.1016/s0960-894x(02)01030-2 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine