Compound Detail
CHEMBL78439
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CC(C)(O)c1ccc(C(Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL78439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUJXHYBPLVXRLY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
4.46
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
Ki 2 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.68 | 7.58 | 2.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 5.725 | 200.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.38 | 4.365 | 42200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 2.1 | nM | 8.68 | In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... | 12773045 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... | 12773045 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 334.0 | nM | 6.48 | In vitro inhibitory activity was determined against human Phosphodiesterase 4 is... | 12773045 |
| Unchecked | IC50 | = | 17900.0 | nM | 4.75 | In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H... | 12773045 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 42200.0 | nM | 4.38 | In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected wit... | 12773045 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 44700.0 | nM | 4.35 | 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 | 2 |
| 12773045 | 10.1021/jm0204542 | Unchecked | 2 |
| 12773045 | 10.1021/jm0204542 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
Data from ChEMBL 36 via Core Engine