Compound Detail
CHEMBL327772
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CCCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL327772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLAAMGLVCDJLIE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
1.52
ALogP
9
HBA
1
HBD
142.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Phosphodiesterase 6 CHEMBL2096979 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 185.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 71.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 140.0 | ml kg-1 | Rattus norvegicus |
| T1/2 | 0.3667 | 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 | = | 3.5 | nM | 8.46 | Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5) | 12182866 |
| Phosphodiesterase 6 | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against bovine retina phosphodiesterase 6 activity | 12182866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Rattus norvegicus | 5 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | No relevant target | 3 |
| 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 | Unchecked | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | Caco-2 | 1 |
| 12182866 | 10.1016/s0960-894x(02)00480-8 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine