Compound Detail
CHEMBL126581
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COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc4ccccc4cn1)C(=O)N3CC2
Basic Information
| ChEMBL ID | CHEMBL126581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOBZIRLXBADNBG-SANMLTNESA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.74
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.8 | 5.795 | 1600.0 | 2 |
| Phosphodiesterase, PDE1/PDE5 CHEMBL2097161 | IC50 | 4.18 | 4.18 | 65300.0 | 2 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.09 | 4.085 | 82000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l... | 11123995 |
| Phosphodiesterase 4 | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of phosphodiesterase 4 extracted from human U937 cells by using radio... | 10636238 |
| Phosphodiesterase, PDE1/PDE5 | IC50 | = | 65300.0 | nM | 4.18 | Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the g... | 11123995 |
| Phosphodiesterase, PDE1/PDE5 | IC50 | = | 65300.0 | nM | 4.18 | Inhibitory activity against phosphodiesterase 1/5 (PDE1/5) extracted from guinea... | 10636238 |
| Phosphodiesterase 3 | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of Phosphodiesterase 3 extracted from dog aorta smooth muscle cells b... | 10636238 |
| Phosphodiesterase 3 | IC50 | = | 82300.0 | nM | 4.08 | Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta | 11123995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Phosphodiesterase 4 | 2 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 4 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 3 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase, PDE1/PDE5 | 1 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Phosphodiesterase 3 | 1 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Phosphodiesterase, PDE1/PDE5 | 1 |
Data from ChEMBL 36 via Core Engine