Compound Detail
CHEMBL144047
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COc1ccc(OC)c(S(=O)(=O)n2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL144047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOIUEKLXOWTBHN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
1.02
ALogP
11
HBA
1
HBD
140.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory concentration on phosphodiesterase IV (PDE IV) for ability to displac... | 8120866 |
| Phosphodiesterase 4 | IC50 | = | 24000.0 | nM | 4.62 | Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme... | 8120866 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 40000.0 | nM | 4.4 | 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