Compound Detail
CHEMBL4520514
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COCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL4520514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIEPDFGSIFQXCC-BJKOFHAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.66
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Ki | = | 794.33 | nM | 6.1 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... | 31327675 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 1584.89 | nM | 5.8 | Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as s... | 31327675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31327675 | 10.1016/j.bmc.2019.06.027 | Class 1 phosphodiesterase PDEB1 | 1 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | Trypanosoma brucei | 1 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine