Compound Detail
CHEMBL4473824
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4473824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLJKUUCFHGQUQE-FCHUYYIVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
2.50
ALogP
5
HBA
2
HBD
114.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Ki | = | 630.96 | nM | 6.2 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... | 31327675 |
| Trypanosoma brucei | IC50 | = | 3981.07 | nM | 5.4 | Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ... | 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