Compound Detail
CHEMBL3338449
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COc1ccc(CNc2nc(OCc3ncccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3338449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZTAKYUMESUPFR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.0
MW (Da)
4.38
ALogP
11
HBA
1
HBD
126.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.51
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corpus cavernosum CHEMBL4651287 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corpus cavernosum | EC50 | = | 3.1 | nM | 8.51 | Relaxant activity in rabbit corpus cavernosum assessed as reduction in phenyepin... | 25442307 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 3.4 | nM | 8.47 | Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleoti... | 25442307 |
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 |
Data from ChEMBL 36 via Core Engine