Compound Detail
CHEMBL133285
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COc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL133285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMTKHFJNSNSBKT-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
5.16
ALogP
8
HBA
1
HBD
98.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | Ki | 8.1 | 8.06 | 8.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 8.0 | nM | 8.1 | Inhibition of PDE5 (unknown origin) | 30245400 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 8.86 | nM | 8.05 | Phosphodiesterase 5 activity of human corpus cavernosum | 12213052 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 8.86 | nM | 8.05 | Inhibitory activity against PDE5 from human corpus cavernosum | 12639576 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 8.86 | nM | 8.05 | Inhibition of human corpus cavernosum PDE5 | 29505934 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 9.0 | nM | 8.05 | Binding affinity to PDE5 (unknown origin) assessed as inhibition constant | 33528252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213052 | 10.1021/jm025545d | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12213052 | 10.1021/jm025545d | No relevant target | 1 |
| 12639576 | 10.1016/s0960-894x(02)01036-3 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12639576 | 10.1016/s0960-894x(02)01036-3 | Phosphodiesterase, PDE1/PDE5 | 1 |
| 12639576 | 10.1016/s0960-894x(02)01036-3 | Phosphodiesterase 2 and 5 (PDE2 and PDE5) | 1 |
| 12639576 | 10.1016/s0960-894x(02)01036-3 | Phosphodiesterase 3 and 5 (PDE3 and PDE5) | 1 |
| 12639576 | 10.1016/s0960-894x(02)01036-3 | Phosphodiesterase 4 and 5 (PDE4 and PDE5) | 1 |
| 12639576 | 10.1016/s0960-894x(02)01036-3 | Unchecked | 1 |
| 29505934 | 10.1016/j.ejmech.2018.02.039 | cGMP-specific 3',5'-cyclic phosphodiesterase | 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