Compound Detail
CHEMBL414417
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Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL414417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBNIQKADHDXTKV-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.3
MW (Da)
6.21
ALogP
3
HBA
1
HBD
61.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of phosphodiesterase type IV (PDE4) activity | 9873675 |
| Phosphodiesterase 4 | Ki | = | 67.0 | nM | 7.17 | Affinity for rolipram binding site of phosphodiesterase type IV (PDE4) | 9873675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873675 | 10.1016/s0960-894x(98)00572-1 | Phosphodiesterase 4 | 2 |
| 9873675 | 10.1016/s0960-894x(98)00572-1 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine