Compound Detail
CHEMBL357428
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Cn1c(N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL357428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJTVLTFABXLORW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
659.7
MW (Da)
2.12
ALogP
14
HBA
0
HBD
219.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL3477 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of phosphodiesterase 2 at 100 uM | 8120866 |
| Phosphodiesterase 4 | IC50 | = | 20000.0 | nM | 4.7 | Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... | 8120866 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 34000.0 | nM | 4.47 | Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme... | 8120866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Phosphodiesterase 4 | 1 |
| 8120866 | 10.1021/jm00030a007 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine