Compound Detail
CHEMBL146165
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COc1ccc(S(=O)(=O)Nc2nc3c(=O)n(CC4CC4)c(=O)n(CC4CC4)c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL146165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTXKFCUSZPJMRA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
1.52
ALogP
8
HBA
2
HBD
128.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of adenosine binding to A1 receptor of rat brain homogenates | 8120866 |
| Phosphodiesterase 4 | IC50 | = | 37000.0 | nM | 4.43 | Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... | 8120866 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 68000.0 | nM | 4.17 | 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 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 |
| 8120866 | 10.1021/jm00030a007 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine