Compound Detail
CHEMBL144545
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O=c1c2nc(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2n(CC2CC2)c(=O)n1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL144545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUTNSPCPJMHGQC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
2.11
ALogP
13
HBA
1
HBD
230.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 240.0 | nM | 6.62 | Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... | 8120866 |
| Adenosine receptor A1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of adenosine binding to A1 receptor of rat brain homogenates | 8120866 |
| Phosphodiesterase 4 | IC50 | = | 5400.0 | nM | 5.27 | Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... | 8120866 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 24000.0 | nM | 4.62 | 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 |
| 8120866 | 10.1021/jm00030a007 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine