Compound Detail
CHEMBL63686
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CCCOc1ccc(S(=O)(=O)N2CCN(CP(=O)(OCC)OCC)CC2)cc1-c1nc(O)c2c(n1)c(CCC)nn2C
Basic Information
| ChEMBL ID | CHEMBL63686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOLRIJQNXUCNRR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
4.01
ALogP
12
HBA
1
HBD
149.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.58 | nM | 9.24 | Inhibition of phosphodiesterase 5 of rabbit platelets | 15080987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15080987 | 10.1016/j.bmcl.2004.02.040 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 17553682 | 10.1016/j.bmcl.2007.05.064 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine