Compound Detail
CHEMBL30936
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL30936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWXNCSGCKYFRGE-QFQXNSOFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
1.91
ALogP
6
HBA
1
HBD
87.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Phosphodiesterase 6 CHEMBL2097163 | IC50 | 5.53 | 5.53 | 2966.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 56.0 | nM | 7.25 | Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpu... | 12668004 |
| Phosphodiesterase 6 | IC50 | = | 2966.0 | nM | 5.53 | Inhibitory activity against phosphodiesterase 6 (PDE6) obtained from canine or b... | 12668004 |
| Plasmodium falciparum | IC50 | = | 22000.0 | nM | 4.66 | Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum GH... | 21504142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12668004 | 10.1016/s0960-894x(03)00159-8 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12668004 | 10.1016/s0960-894x(03)00159-8 | Phosphodiesterase 6 | 1 |
| 12668004 | 10.1016/s0960-894x(03)00159-8 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
| 21504142 | 10.1021/jm1014617 | Plasmodium falciparum | 1 |
| 21504142 | 10.1021/jm1014617 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine