Compound Detail
CHEMBL444046
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CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C(N)=O)CC4)ccc3OCC)nc12
Basic Information
| ChEMBL ID | CHEMBL444046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOSZJVZUMLQOJU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
1.47
ALogP
9
HBA
2
HBD
156.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Phosphodiesterase 1 CHEMBL2111322 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2.1 | nM | 8.68 | Inhibition of Phosphodiesterase 5 from rabbit platelets | - |
| Phosphodiesterase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Phosphodiesterase 1 from rat liver | - |
| Phosphodiesterase 3 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of Phosphodiesterase 3 from rabbit platelets | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00323-X | Phosphodiesterase 1 | 1 |
| - | 10.1016/0960-894X(96)00323-X | Phosphodiesterase 3 | 1 |
| - | 10.1016/0960-894X(96)00323-X | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| - | 10.1016/0960-894X(96)00323-X | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine