Compound Detail
CHEMBL144656
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Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL144656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAZXYHMZIMSXGE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
0.91
ALogP
11
HBA
1
HBD
165.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... | 8120866 |
| Phosphodiesterase 4 | IC50 | = | 9700.0 | nM | 5.01 | Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... | 8120866 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 38000.0 | nM | 4.42 | Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme... | 8120866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8120866 | 10.1021/jm00030a007 | Phosphodiesterase 4 | 2 |
| 8120866 | 10.1021/jm00030a007 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | 1 |
| 8120866 | 10.1021/jm00030a007 | Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C | 1 |
| 8120866 | 10.1021/jm00030a007 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 8120866 | 10.1021/jm00030a007 | Phosphodiesterase 3 | 1 |
| 8120866 | 10.1021/jm00030a007 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine