Compound Detail
CHEMBL434135
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CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(n1)c(C1CCCC1)nn2C
Basic Information
| ChEMBL ID | CHEMBL434135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQRMPLPRESELFZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.09
ALogP
10
HBA
2
HBD
133.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Phosphodiesterase 1 CHEMBL2095150 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of phosphodiesterase 5 | 15993055 |
| Phosphodiesterase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of phosphodiesterase 1 | 15993055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15993055 | 10.1016/j.bmcl.2005.05.090 | Phosphodiesterase 1 | 1 |
| 15993055 | 10.1016/j.bmcl.2005.05.090 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine