Compound Detail
CHEMBL545712
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Basic Information
| ChEMBL ID | CHEMBL545712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPPMKOIYSYKJTD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL266960 |
| Active Moiety | CHEMBL266960 |
6
Targets
6
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.9
MW (Da)
3.74
ALogP
7
HBA
2
HBD
94.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.25
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| Sus scrofa CHEMBL613488 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 6.01 | 6.01 | 984.0 | 1 |
| Phosphodiesterase 4A CHEMBL3333 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| Phosphodiesterase 3A CHEMBL3061 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 166.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 32.4 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | - | ug.mL-1 | Rattus norvegicus |
| Cmax | 60.25 | nM | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | - | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | - | hr | 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 | = | 0.56 | nM | 9.25 | Inhibition of phosphodiesterase 5 (PDE5) from porcine platelets, range 0.442-0.7... | 10891111 |
| Sus scrofa | EC50 | = | 13.0 | nM | 7.89 | Vasorelaxant effect was evaluated on isolated porcine coronary arteries precontr... | 10891111 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 984.0 | nM | 6.01 | Inhibition of phosphodiesterase 2 (PDE2) from porcine platelets, range 0.841-1.1... | 10891111 |
| Phosphodiesterase 4A | IC50 | = | 1170.0 | nM | 5.93 | Inhibition of phosphodiesterase 4 (PDE4) from porcine liver, range 1.01-1.36 | 10891111 |
| Phosphodiesterase 3A | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of phosphodiesterase 3 (PDE3) from porcine platelets, range 11.4-26.9 | 10891111 |
| Unchecked | IC50 | = | 26200.0 | nM | 4.58 | Inhibition of phosphodiesterase 1 (PDE1) from porcine adrenal tissue, range 20.0... | 10891111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10891111 | 10.1021/jm9905054 | Rattus norvegicus | 10 |
| 10891111 | 10.1021/jm9905054 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 10891111 | 10.1021/jm9905054 | Sus scrofa | 1 |
| 10891111 | 10.1021/jm9905054 | Unchecked | 1 |
| 10891111 | 10.1021/jm9905054 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 10891111 | 10.1021/jm9905054 | Phosphodiesterase 3A | 1 |
| 10891111 | 10.1021/jm9905054 | Phosphodiesterase 4A | 1 |
Data from ChEMBL 36 via Core Engine