Compound Detail
CHEMBL4641729
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Basic Information
| ChEMBL ID | CHEMBL4641729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWQWORNBPXKLGA-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.03
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.44
Ki 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.44 | 7.255 | 36.0 | 2 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
| Phosphodiesterase 6 CHEMBL2097163 | IC50 | 4.36 | 4.36 | 43800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of PDE5A (unknown origin) | 38614063 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 86.0 | nM | 7.07 | Inhibition of PDE5A (unknown origin) | 32171616 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 86.0 | nM | 7.07 | Binding affinity to PDE5 (unknown origin) assessed as inhibition constant | 33528252 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 32100.0 | nM | 4.49 | Inhibition of PDE10 (unknown origin) | 32171616 |
| Phosphodiesterase 6 | IC50 | = | 43800.0 | nM | 4.36 | Inhibition of PDE6 (unknown origin) | 32171616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32171616 | 10.1016/j.bmcl.2020.127097 | Unchecked | 4 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | Mus musculus | 2 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | Phosphodiesterase 4 | 1 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | Phosphodiesterase 6 | 1 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 32171616 | 10.1016/j.bmcl.2020.127097 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 38614063 | 10.1016/j.ejmech.2024.116386 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine