Compound Detail
CHEMBL541823
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COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL541823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIMBIPBQAKTECK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190894 |
| Active Moiety | CHEMBL1190894 |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
3.03
ALogP
11
HBA
2
HBD
134.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.59
EC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Phosphodiesterase 6 CHEMBL2096979 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Phosphodiesterase 1 CHEMBL2095150 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL3477 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2.6 | nM | 8.59 | Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung | 12824030 |
| Oryctolagus cuniculus | EC50 | = | 14.0 | nM | 7.85 | Relaxant effect on rabbit corpus cavernosum | 12824030 |
| Phosphodiesterase 6 | IC50 | = | 280.0 | nM | 6.55 | Inhibitory activity against Phosphodiesterase 6 isolated from bovine retina | 12824030 |
| Phosphodiesterase 4 | IC50 | = | 450.0 | nM | 6.35 | Inhibitory activity against phosphodiesterase 4 (PDE4) isolated from canine lung | 12824030 |
| Phosphodiesterase 3 | IC50 | = | 5300.0 | nM | 5.28 | Inhibitory activity against phosphodiesterase-3 (PDE3) isolated from canine hear... | 12824030 |
| Phosphodiesterase 1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory activity against phosphodiesterase-1 (PDE1) isolated from canine lung | 12824030 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 78000.0 | nM | 4.11 | Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adre... | 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