Compound Detail
CHEMBL85350
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CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL85350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQWKJQIMZSXOOI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
1.08
ALogP
9
HBA
1
HBD
122.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Phosphodiesterase 6 CHEMBL2096979 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Phosphodiesterase 1 CHEMBL2097166 | IC50 | 5.47 | 5.47 | 3380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 94.0 | ml kg-1 | Rattus norvegicus |
| T1/2 | 1.533 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5) | 12182866 |
| Phosphodiesterase 6 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration against bovine retina phosphodiesterase 6 activity | 12182866 |
| Phosphodiesterase 1 | IC50 | = | 3380.0 | nM | 5.47 | Inhibition of bovine heart Phosphodiesterase 1 (PDE1) | 12182866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12182866 | 10.1016/s0960-894x(02)00480-8 | No relevant target | 4 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Rattus norvegicus | 4 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Phosphodiesterase 6 | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Phosphodiesterase 1 | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Phosphodiesterase 3 | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Unchecked | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine