Compound Detail
CHEMBL100503
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Basic Information
| ChEMBL ID | CHEMBL100503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNLOLWMFEMGKAI-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.79
ALogP
12
HBA
3
HBD
167.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 7.36 | 10.0 | 6 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PDE7 | 19272774 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Phosphodiesterase 7 | 15125967 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Phosphodiesterase 5 | 15780616 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Phosphodiesterase 7 | 15780616 |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Inhibition of Phosphodiesterase 4 | 15780616 |
| Unchecked | IC50 | = | 950.0 | nM | 6.02 | Inhibition of Phosphodiesterase 1 | 15780616 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | IC50 | = | 950.0 | nM | 6.02 | Inhibition of Phosphodiesterase 2 | 15780616 |
| Phosphodiesterase 3 | IC50 | = | 2970.0 | nM | 5.53 | Inhibition of Phosphodiesterase 3 | 15780616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15780616 | 10.1016/j.bmcl.2005.02.025 | Unchecked | 9 |
| 15125967 | 10.1016/j.bmcl.2004.03.021 | Unchecked | 6 |
| 15780616 | 10.1016/j.bmcl.2005.02.025 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 15780616 | 10.1016/j.bmcl.2005.02.025 | Phosphodiesterase 3 | 1 |
| 19272774 | 10.1016/j.bmcl.2009.02.060 | Unchecked | 1 |
| 36796299 | 10.1016/j.ejmech.2023.115194 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine