Compound Detail
CHEMBL3765786
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COc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)cc1
Basic Information
| ChEMBL ID | CHEMBL3765786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICNQXRPNLGFCCN-RRPNLBNLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
6.18
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.9
IC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 CHEMBL2010636 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Class 1 phosphodiesterase PDEB1 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate ... | 26935942 |
| Trypanosoma brucei brucei | EC50 | = | 1258.93 | nM | 5.9 | 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