Compound Detail
CHEMBL26229
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CCN1C(=O)c2c(nc(OCc3ccccc3)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
Basic Information
| ChEMBL ID | CHEMBL26229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZTKZRLNXUQDOD-HSZRJFAPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.0
MW (Da)
5.13
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.68 | 8.68 | 2.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2.1 | nM | 8.68 | Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme | 14980684 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2.089 | nM | 8.68 | Inhibition of PDE5 | 18045743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980684 | 10.1016/j.bmcl.2003.12.027 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 14980684 | 10.1016/j.bmcl.2003.12.027 | Phosphodiesterase, PDE1/PDE5 | 1 |
| 14980684 | 10.1016/j.bmcl.2003.12.027 | Phosphodiesterase 2 and 5 (PDE2 and PDE5) | 1 |
| 14980684 | 10.1016/j.bmcl.2003.12.027 | Phosphodiesterase 3 and 5 (PDE3 and PDE5) | 1 |
| 14980684 | 10.1016/j.bmcl.2003.12.027 | Phosphodiesterase 4 and 5 (PDE4 and PDE5) | 1 |
| 14980684 | 10.1016/j.bmcl.2003.12.027 | Phosphodiesterases; PDE5 & PDE6 | 1 |
| 18045743 | 10.1016/j.ejmech.2007.10.019 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 18045743 | 10.1016/j.ejmech.2007.10.019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine