Compound Detail
CHEMBL553786
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COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL553786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJGHWLLPTVFWPY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195062 |
| Active Moiety | CHEMBL1195062 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
5.03
ALogP
10
HBA
1
HBD
124.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Phosphodiesterase 1 CHEMBL2111322 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 3.1 | nM | 8.51 | Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5) | 11405657 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | EC50 | = | 12.0 | nM | 7.92 | Relaxant effect on isolated rabbit corpus cavernosum | 11405657 |
| Phosphodiesterase 4 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of canine lung Phosphodiesterase 4 (PDE4) | 11405657 |
| Phosphodiesterase 1 | IC50 | = | 9500.0 | nM | 5.02 | Inhibitory activity against rat heart Phosphodiesterase 1(PDE1) | 11405657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405657 | 10.1021/jm000558h | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 1 | 1 |
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 3 | 1 |
| 11405657 | 10.1021/jm000558h | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine