Compound Detail
CHEMBL4436770
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COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4436770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNKULZYKNGMIIR-BJKOFHAPSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
3.90
ALogP
4
HBA
1
HBD
71.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.1
Ki 2 meas. best 6.8
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | Kd | = | 79.43 | nM | 7.1 | Binding affinity to Trypanosoma brucei PDEB1 assessed as dissociation constant t... | 31378593 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Kd | = | 79.43 | nM | 7.1 | Binding affinity to human PDE4D assessed as dissociation constant treated for 32... | 31378593 |
| Class 1 phosphodiesterase PDEB1 | Ki | = | 158.49 | nM | 6.8 | Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate ... | 31378593 |
| Trypanosoma brucei | IC50 | = | 630.96 | nM | 6.2 | Antitrypanosomal activity against Trypanosoma brucei Squib 427 trypomastigotes a... | 31378593 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | Ki | = | 794.33 | nM | 6.1 | Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for... | 31378593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31378593 | 10.1016/j.bmc.2019.06.026 | Trypanosoma brucei | 3 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | Class 1 phosphodiesterase PDEB1 | 2 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 31378593 | 10.1016/j.bmc.2019.06.026 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine