Compound Detail
CHEMBL102784
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CC(c1cc[n+]([O-])cc1)C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL102784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODBDVZDFRNCOCN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.4
MW (Da)
6.77
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 7.41 | 7.41 | 39.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 5.11 | 4.875 | 7800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human Phosphodiesterase 4A isoform using construct representing th... | 12270195 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human Phosphodiesterase 4A isoform using construct representing th... | 12270195 |
| Homo sapiens | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of LPS-induced TNF-alpha formation in human whole blood. | 12270195 |
| Homo sapiens | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of LPS-induced TNF-alpha formation in human whole blood. | 12270195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270195 | 10.1016/s0960-894x(02)00615-7 | 3',5'-cyclic-AMP phosphodiesterase 4A | 2 |
| 12270195 | 10.1016/s0960-894x(02)00615-7 | Homo sapiens | 2 |
Data from ChEMBL 36 via Core Engine