Compound Detail
CHEMBL544995
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COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(N)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL544995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMKVVGVAIYUICJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193566 |
| Active Moiety | CHEMBL1193566 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.07
ALogP
10
HBA
1
HBD
120.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 21.0 | nM | 7.68 | Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5) | 11405657 |
| Phosphodiesterase 3 | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory activity against canine heart Phosphodiesterase 3 (PDE3) | 11405657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 1 | 1 |
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 3 | 1 |
| 11405657 | 10.1021/jm000558h | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine