Compound Detail
CHEMBL422104
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL422104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWBJKKIHTRCECR-IFMALSPDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.25
ALogP
3
HBA
1
HBD
65.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
EC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against bovine PDE5 (phosphodiesterase-5). | 14521414 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 7.943 | nM | 8.1 | Inhibition of PDE5 | 18656371 |
| Unchecked | EC50 | = | 700.0 | nM | 6.16 | Increase in intracellular cGMP concentration in atrial natriuretic factor treate... | 14521414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521414 | 10.1021/jm030056e | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 14521414 | 10.1021/jm030056e | Unchecked | 1 |
| 14521414 | 10.1021/jm030056e | Phosphodiesterase 1 | 1 |
| 14521414 | 10.1021/jm030056e | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 14521414 | 10.1021/jm030056e | Phosphodiesterase 3B | 1 |
| 14521414 | 10.1021/jm030056e | Phosphodiesterase 4 | 1 |
| 18656371 | 10.1016/j.bmc.2008.07.022 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 34042442 | 10.1021/acs.jmedchem.1c00115 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine