Compound Detail
CHEMBL5594063
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Basic Information
| ChEMBL ID | CHEMBL5594063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYVALSSAKIEANV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
3.40
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 7.82 | 7.82 | 15.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5172.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5299.87 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3438.56 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3669.79 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1736.91 | ug.mL-1 | Rattus norvegicus |
| Cmax | 957.13 | ug.mL-1 | Rattus norvegicus |
| F | 66.0 | % | Rattus norvegicus |
| T1/2 | 1.29 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 0.88 | hr | Rattus norvegicus |
| Vd | 1.76 | L.kg-1 | Rattus norvegicus |
| Vd | 3.91 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant human N-terminal GST-tagged PDE4B1 (1 to 736 residues)... | 38861808 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 15.2 | nM | 7.82 | Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed i... | 38861808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38861808 | 10.1016/j.ejmech.2024.116576 | ADMET | 16 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | Mus musculus | 5 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 4 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | 2 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 2 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 38861808 | 10.1016/j.ejmech.2024.116576 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine