Compound Detail
CHEMBL4445920
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Basic Information
| ChEMBL ID | CHEMBL4445920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWVQNXPWVWEELS-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.63
ALogP
6
HBA
3
HBD
110.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
EC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL4567 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.48 | 5.705 | 332.0 | 2 |
| Artery CHEMBL4296528 | EC50 | 5.79 | 5.79 | 1630.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.95 | 4.95 | 11150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 72.0 | nM | 7.14 | Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins b... | 30509781 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by li... | 36450167 |
| Unchecked | IC50 | = | 332.0 | nM | 6.48 | Inhibition of histone activated chicken PDE6 using [3H]cGMP as substrate measure... | 30509781 |
| Artery | EC50 | = | 1630.0 | nM | 5.79 | Vasorelaxant activity in Wistar rat endothelium intact pulmonary artery rings as... | 30509781 |
| A549 | IC50 | = | 11150.0 | nM | 4.95 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 30509781 |
| Unchecked | IC50 | = | 11830.0 | nM | 4.93 | Inhibition of bovine heart PDE1 using [3H]cGMP as substrate incubated for 10 min... | 36450167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30509781 | 10.1016/j.bmcl.2018.11.043 | Unchecked | 3 |
| 36450167 | 10.1016/j.bmc.2022.117092 | Unchecked | 3 |
| 36450167 | 10.1016/j.bmc.2022.117092 | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 36450167 | 10.1016/j.bmc.2022.117092 | No relevant target | 2 |
| 30509781 | 10.1016/j.bmcl.2018.11.043 | A549 | 1 |
| 30509781 | 10.1016/j.bmcl.2018.11.043 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 30509781 | 10.1016/j.bmcl.2018.11.043 | No relevant target | 1 |
| 30509781 | 10.1016/j.bmcl.2018.11.043 | Artery | 1 |
Data from ChEMBL 36 via Core Engine