Compound Detail
CHEMBL4465919
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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4465919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YALZXZYFCQHHIY-LEWJYISDSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.38
ALogP
4
HBA
1
HBD
85.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.5
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 6.5 | 6.5 | 316.2 | 2 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 6.2 | 6.2 | 631.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 316.23 | nM | 6.5 | Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as s... | 31327675 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 316.23 | nM | 6.5 | Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for... | 31378593 |
| Class 1 phosphodiesterase PDEB1 | Ki | = | 630.96 | nM | 6.2 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) ex... | 31327675 |
| Class 1 phosphodiesterase PDEB1 | Ki | = | 630.96 | nM | 6.2 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate ... | 31378593 |
| Trypanosoma brucei | IC50 | = | 1000.0 | nM | 6.0 | Antitrypanosomal activity against suramin sensitive Trypanosoma brucei Squib427 ... | 31327675 |
| Trypanosoma brucei | IC50 | = | 1000.0 | nM | 6.0 | Antitrypanosomal activity against Trypanosoma brucei Squib 427 trypomastigotes a... | 31378593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31327675 | 10.1016/j.bmc.2019.06.027 | Trypanosoma brucei | 3 |
| 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 | Unchecked | 1 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | Unchecked | 1 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | Class 1 phosphodiesterase PDEB1 | 1 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | Trypanosoma brucei | 1 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine