Compound Detail
CHEMBL3338445
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COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3338445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJVBNZMSHDWOSI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
4.98
ALogP
10
HBA
1
HBD
113.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.89
EC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Corpus cavernosum CHEMBL4651287 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.13 | nM | 9.89 | Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleoti... | 25442307 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.16 | nM | 9.8 | Inhibition of PDE5 (unknown origin) | 33581555 |
| Corpus cavernosum | EC50 | = | 53.0 | nM | 7.28 | Relaxant activity in rabbit corpus cavernosum assessed as reduction in phenyepin... | 25442307 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 280.0 | nM | 6.55 | Inhibition of PDE10A (unknown origin) | 33581555 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25442307 | 10.1016/j.bmcl.2014.09.082 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 25442307 | 10.1016/j.bmcl.2014.09.082 | Unchecked | 1 |
| 25442307 | 10.1016/j.bmcl.2014.09.082 | Corpus cavernosum | 1 |
| 33581555 | 10.1016/j.ejmech.2021.113155 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 33581555 | 10.1016/j.ejmech.2021.113155 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine