Compound Detail
CHEMBL551050
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Basic Information
| ChEMBL ID | CHEMBL551050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYRVFYCHUFJOIV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
1.43
ALogP
11
HBA
1
HBD
116.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.53 | 5.99 | 297.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 151.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| Vd | 5.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1.21 | nM | 8.92 | Inhibition of PDE5 | 19539468 |
| Unchecked | IC50 | = | 297.0 | nM | 6.53 | Inhibition of PDE6 | 19539468 |
| Unchecked | IC50 | = | 3560.0 | nM | 5.45 | Inhibition of PDE11 | 19539468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19539468 | 10.1016/j.bmcl.2009.06.004 | Unchecked | 4 |
| 19539468 | 10.1016/j.bmcl.2009.06.004 | Rattus norvegicus | 4 |
| 19539468 | 10.1016/j.bmcl.2009.06.004 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 19539468 | 10.1016/j.bmcl.2009.06.004 | Liver microsomes | 1 |
| 19539468 | 10.1016/j.bmcl.2009.06.004 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19539468 | 10.1016/j.bmcl.2009.06.004 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine