Compound Detail
CHEMBL4277253
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CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4277253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITHHILUIXWFXTL-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
5.33
ALogP
6
HBA
1
HBD
91.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | Ki | 8.1 | 8.1 | 8.0 | 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 | Inhibition of PDE5 (unknown origin) | 33528252 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 8.0 | nM | 8.1 | Inhibition of PDE5 (unknown origin) | 30245400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30245400 | 10.1016/j.ejmech.2018.09.028 | Unchecked | 1 |
| 30245400 | 10.1016/j.ejmech.2018.09.028 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine