Compound Detail
CHEMBL304389
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CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL304389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQDZFNLOOHEVAZ-MOPGFXCFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.85
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 1 CHEMBL2097166 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Phosphodiesterase 3B CHEMBL5129 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 1 | IC50 | = | 16.0 | nM | 7.8 | Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... | 9216839 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 66.0 | nM | 7.18 | Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... | 9216839 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 66.0 | nM | 7.18 | Inhibition of PDE5 (unknown origin) | 24856068 |
| Phosphodiesterase 3B | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine hear... | 9216839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216839 | 10.1021/jm9608467 | Phosphodiesterase 1 | 1 |
| 9216839 | 10.1021/jm9608467 | Phosphodiesterase 3B | 1 |
| 9216839 | 10.1021/jm9608467 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 24856068 | 10.1016/j.bmcl.2014.05.004 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine