Compound Detail
CHEMBL71824
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CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccnc2)N2C1=N[C@@H]1CCC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL71824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTSBKELYNFGGFW-MOPGFXCFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.10
ALogP
6
HBA
0
HBD
66.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 1 CHEMBL2097166 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 1 | IC50 | = | 1100.0 | nM | 5.96 | Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr... | 9216839 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 4300.0 | nM | 5.37 | Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr... | 9216839 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of PDE5 (unknown origin) | 24856068 |
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