Compound Detail
CHEMBL4544409
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COc1cc(-c2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)ccc1C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4544409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVCWRRMGQUWMOJ-BJKOFHAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.44
ALogP
6
HBA
2
HBD
123.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Ki | = | 6309.57 | nM | 5.2 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... | 31327675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31327675 | 10.1016/j.bmc.2019.06.027 | Class 1 phosphodiesterase PDEB1 | 1 |
Data from ChEMBL 36 via Core Engine