Compound Detail
CHEMBL4464777
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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccco1
Basic Information
| ChEMBL ID | CHEMBL4464777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKXRSFQDUFXVGE-IZZNHLLZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.81
ALogP
5
HBA
1
HBD
84.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 6.3 | 6.3 | 501.2 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.22 | 6.21 | 600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 398.11 | nM | 6.4 | Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as s... | 31327675 |
| Class 1 phosphodiesterase PDEB1 | Ki | = | 501.19 | nM | 6.3 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... | 31327675 |
| Trypanosoma brucei | IC50 | = | 600.0 | nM | 6.22 | Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ... | 31327675 |
| Trypanosoma brucei | IC50 | = | 630.96 | nM | 6.2 | Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ... | 31327675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31327675 | 10.1016/j.bmc.2019.06.027 | Unchecked | 2 |
| 31327675 | 10.1016/j.bmc.2019.06.027 | Trypanosoma brucei | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine