Compound Detail
CHEMBL100779
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Basic Information
| ChEMBL ID | CHEMBL100779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIVOBRCKHLHLLQ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.86
ALogP
13
HBA
2
HBD
134.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Phosphodiesterase 1 CHEMBL2097166 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL4650 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Phosphodiesterase 7 | 15125967 |
| Phosphodiesterase 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibitory concentration against phosphodiesterase 1 from bovine, calmodulin | 15125967 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 270.0 | nM | 6.57 | Inhibitory concentration against phosphodiesterase 5 (PDE5) from human platelet | 15125967 |
| Phosphodiesterase 3 | IC50 | = | 580.0 | nM | 6.24 | Inhibitory concentration against phosphodiesterase 3 from human platelet | 15125967 |
| Phosphodiesterase 4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory concentration against phosphodiesterase 4 (PDE4) from rat kidney | 15125967 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory concentration against phosphodiesterase 2 from rat kidney | 15125967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125967 | 10.1016/j.bmcl.2004.03.021 | Unchecked | 6 |
| 15125967 | 10.1016/j.bmcl.2004.03.021 | Phosphodiesterase 1 | 1 |
| 15125967 | 10.1016/j.bmcl.2004.03.021 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 15125967 | 10.1016/j.bmcl.2004.03.021 | Phosphodiesterase 3 | 1 |
| 15125967 | 10.1016/j.bmcl.2004.03.021 | Phosphodiesterase 4 | 1 |
| 15125967 | 10.1016/j.bmcl.2004.03.021 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine