Compound Detail
CHEMBL2112294
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CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2112294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVXCMHNTBOYIOT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
5.45
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Ki 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.65 | 4.65 | 22400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... | 12773045 |
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... | 12773045 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 22400.0 | nM | 4.65 | In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected wit... | 12773045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773045 | 10.1021/jm0204542 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 12773045 | 10.1021/jm0204542 | Unchecked | 1 |
| 12773045 | 10.1021/jm0204542 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine