Compound Detail
CHEMBL540294
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COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL540294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBJCBXAXUHCWBR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190161 |
| Active Moiety | CHEMBL1190161 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
4.00
ALogP
12
HBA
0
HBD
136.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.64
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Phosphodiesterase 6 CHEMBL2096979 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.23 | nM | 9.64 | Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung | 12824030 |
| Oryctolagus cuniculus | EC50 | = | 5.0 | nM | 8.3 | Relaxant effect on rabbit corpus cavernosum | 12824030 |
| Phosphodiesterase 6 | IC50 | = | 56.0 | nM | 7.25 | Inhibitory activity against Phosphodiesterase 6 isolated from bovine retina | 12824030 |
| Phosphodiesterase 4 | IC50 | = | 67000.0 | nM | 4.17 | Inhibitory activity against phosphodiesterase 4 (PDE4) isolated from canine lung | 12824030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824030 | 10.1016/s0960-894x(03)00440-2 | Phosphodiesterase 1 | 1 |
| 12824030 | 10.1016/s0960-894x(03)00440-2 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12824030 | 10.1016/s0960-894x(03)00440-2 | Phosphodiesterase 6 | 1 |
| 12824030 | 10.1016/s0960-894x(03)00440-2 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 12824030 | 10.1016/s0960-894x(03)00440-2 | Phosphodiesterase 3 | 1 |
| 12824030 | 10.1016/s0960-894x(03)00440-2 | Phosphodiesterase 4 | 1 |
| 12824030 | 10.1016/s0960-894x(03)00440-2 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine