Compound Detail
CHEMBL3917964
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COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3917964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKAVILAJSNUOES-VNGAXPGBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
472.0
MW (Da)
3.24
ALogP
7
HBA
3
HBD
99.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.39 | 8.89 | 0.4 | 3 |
| Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha CHEMBL3741 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.41 | nM | 9.39 | Enzyme Assay: The test compound or solvent was incubated at 25° C. for 15 min wi... | - |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1.31 | nM | 8.88 | Enzyme Assay: The test compound or solvent was incubated at 25° C. for 15 min wi... | - |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 4.02 | nM | 8.4 | Caliper Mobility-Shift Assay: To a 96-well plate, 20 μL, of 10 μM FL-cGMP as the... | - |
| Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha | IC50 | = | 61.0 | nM | 7.21 | Enzyme Assay: Method: The test compound or solvent was incubated at 25° C. for 1... | - |
Data from ChEMBL 36 via Core Engine