Compound Detail
CHEMBL93452
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Basic Information
| ChEMBL ID | CHEMBL93452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJUFIDPNOOGPLT-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
1.69
ALogP
8
HBA
1
HBD
94.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.64
IC50 2 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14000.0 | 2 |
| Canis familiaris CHEMBL373 | EC50 | 4.64 | 4.435 | 23000.0 | 2 |
| Mesenteric vein CHEMBL5169287 | EC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Coronary artery CHEMBL5169288 | EC50 | 4.23 | 4.23 | 59000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of crude cGMP phosphodiesterase from canine thoracic aorta | 1654425 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of cGMP-dependent 3',5'-cyclic phosphodiesterase (unknown origin) | 34998058 |
| Canis familiaris | EC50 | = | 23000.0 | nM | 4.64 | In vitro vascular relaxation in canine mesenteric veins precontracted with pheny... | 1654425 |
| Mesenteric vein | EC50 | = | 23000.0 | nM | 4.64 | Vasorelaxant activity in dog mesenteric veins | 34998058 |
| Canis familiaris | EC50 | = | 59000.0 | nM | 4.23 | In vitro vascular relaxation in canine coronary arteries precontracted with pros... | 1654425 |
| Coronary artery | EC50 | = | 59000.0 | nM | 4.23 | Vasorelaxant activity in dog coronary arteries | 34998058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1654425 | 10.1021/jm00113a002 | Canis familiaris | 2 |
| 1654425 | 10.1021/jm00113a002 | Unchecked | 2 |
| 1654425 | 10.1021/jm00113a002 | NON-PROTEIN TARGET | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Papillary muscle | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Mesenteric vein | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Coronary artery | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | 3',5'-cyclic phosphodiesterase | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine