Compound Detail
CHEMBL513593
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COc1ccc(CNc2ncnc3c(CCN4CCCCC4)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL513593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBIOIBXTTFIPRP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.0
MW (Da)
5.44
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 4.41 | 4.41 | 39300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of bovine PDE5 | 18976905 |
| Unchecked | IC50 | = | 14100.0 | nM | 4.85 | Inhibition of bovine PDE6 | 18976905 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 39300.0 | nM | 4.41 | Inhibition of human recombinant PDE11 | 18976905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18976905 | 10.1016/j.bmcl.2008.09.108 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 18976905 | 10.1016/j.bmcl.2008.09.108 | Unchecked | 1 |
| 18976905 | 10.1016/j.bmcl.2008.09.108 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
Data from ChEMBL 36 via Core Engine