Compound Detail
CHEMBL245317
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CCCOc1ccc(S(=O)(=O)N2CCC(CP(=O)(O)OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL245317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUUHQGRDQLQCMN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
3.69
ALogP
9
HBA
2
HBD
156.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Phosphodiesterase 6 CHEMBL2096979 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Phosphodiesterase 1 CHEMBL2097166 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.17 | nM | 9.77 | Inhibition of phosphodiesterase 5 of rabbit platelets | 15080987 |
| Phosphodiesterase 6 | IC50 | = | 2.58 | nM | 8.59 | Inhibition of phosphodiesterase 6 from bovine retina | 15080987 |
| Phosphodiesterase 1 | IC50 | = | 156.0 | nM | 6.81 | Inhibition of phosphodiesterase 1 from bovine heart | 15080987 |
| Phosphodiesterase 3 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of phosphodiesterase 3 from rabbit platelets | 15080987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15080987 | 10.1016/j.bmcl.2004.02.040 | Unchecked | 2 |
| 15080987 | 10.1016/j.bmcl.2004.02.040 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 15080987 | 10.1016/j.bmcl.2004.02.040 | Phosphodiesterase 1 | 1 |
| 15080987 | 10.1016/j.bmcl.2004.02.040 | Phosphodiesterase 3 | 1 |
| 15080987 | 10.1016/j.bmcl.2004.02.040 | Phosphodiesterase 6 | 1 |
| 15080987 | 10.1016/j.bmcl.2004.02.040 | Phosphodiesterase 3 and 5 (PDE3 and PDE5) | 1 |
| 17553682 | 10.1016/j.bmcl.2007.05.064 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine