Compound Detail
CHEMBL418594
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2ncc[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL418594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTJGKYQHLWOFEC-XGBAOLAVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.62
ALogP
6
HBA
2
HBD
106.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Phosphodiesterase 6 CHEMBL2097163 | IC50 | 6.45 | 6.45 | 357.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1.2 | nM | 8.92 | Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpu... | 12668004 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 3.5 | nM | 8.46 | Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombina... | 12668004 |
| Phosphodiesterase 6 | IC50 | = | 357.0 | nM | 6.45 | Inhibitory activity against phosphodiesterase 6 (PDE6) obtained from canine or b... | 12668004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12668004 | 10.1016/s0960-894x(03)00159-8 | cGMP-specific 3',5'-cyclic phosphodiesterase | 2 |
| 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 |
| 12668004 | 10.1016/s0960-894x(03)00159-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine