Compound Detail
CHEMBL3765225
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COc1cc(COc2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3765225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYFYIJJRNLFDBQ-RRPNLBNLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
6.14
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | IC50 | = | 125.89 | nM | 6.9 | Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate ... | 26935942 |
| Trypanosoma brucei brucei | EC50 | = | 1000.0 | nM | 6.0 | 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 | 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine