Compound Detail
CHEMBL3764370
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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCn1cnc2ncncc21
Basic Information
| ChEMBL ID | CHEMBL3764370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZHQFKLHOFLUQF-LOSJGSFVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
5.55
ALogP
8
HBA
0
HBD
94.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 1.585 | nM | 8.8 | Inhibition of full length human recombinant PDE4B1 using [3H]-cAMP as substrate ... | 26935942 |
| Class 1 phosphodiesterase PDEB1 | IC50 | = | 15.85 | nM | 7.8 | Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate ... | 26935942 |
| Trypanosoma brucei brucei | EC50 | = | 199.53 | nM | 6.7 | Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 26935942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26935942 | 10.1016/j.bmc.2016.02.032 | Unchecked | 2 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | Class 1 phosphodiesterase PDEB1 | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | Trypanosoma brucei brucei | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | MRC5 | 1 |
| 26935942 | 10.1016/j.bmc.2016.02.032 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine