Compound Detail
CHEMBL4551476
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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc2c(c1)CN(CC(N)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL4551476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADWHPBIHVFDUSN-IZZNHLLZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
4.65
ALogP
5
HBA
1
HBD
105.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Ki | = | 1258.93 | nM | 5.9 | 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