Compound Detail
CHEMBL102718
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Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL102718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSHNYBPSXRQLAS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.4
MW (Da)
6.52
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malonyl-CoA decarboxylase, mitochondrial CHEMBL4698 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malonyl-CoA decarboxylase, mitochondrial | IC50 | = | 13.3 | nM | 7.88 | Inhibition of human MCD | 20832306 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 32.0 | nM | 7.5 | 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270195 | 10.1016/s0960-894x(02)00615-7 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 12270195 | 10.1016/s0960-894x(02)00615-7 | Homo sapiens | 1 |
| 20832306 | 10.1016/j.bmcl.2010.08.047 | Malonyl-CoA decarboxylase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine