Compound Detail
CHEMBL139501
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CN1C(=O)c2c(nn(Cc3ccccc3)c2-c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL139501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LABGENIBVXEMHK-MOPGFXCFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.78
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 1 CHEMBL2097166 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Phosphodiesterase 3B CHEMBL5129 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 1 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of phosphodiesterases PDE1 from bovine aorta | 9435906 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of phosphodiesterase 5 from bovine lung | 9435906 |
| Phosphodiesterase 3B | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of Phosphodiesterase 3 from bovine heart | 9435906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435906 | 10.1021/jm970495b | Phosphodiesterase 1 | 1 |
| 9435906 | 10.1021/jm970495b | Phosphodiesterase 3B | 1 |
| 9435906 | 10.1021/jm970495b | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 9435906 | 10.1021/jm970495b | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine