Compound Detail
CHEMBL54725
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COc1ccccc1CNCc1ccc(CNCCCCCCCCCCCCNCc2ccc(CNCc3ccccc3OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL54725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBGAUAWHOHYUQX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
679.0
MW (Da)
9.06
ALogP
6
HBA
4
HBD
66.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 371.5 | 1 |
| Pteridine reductase 1 CHEMBL6194 | Ki | 4.43 | 4.43 | 37200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 200.0 | nM | 6.7 | Inhibition of Trypanosoma brucei PTR1 using H2B as substrate preincubated for 10... | 31982652 |
| Trypanosoma brucei brucei | IC50 | = | 270.0 | nM | 6.57 | Antitrypanosomal activity against bloodstream form of trypanosoma brucei brucei ... | 31982652 |
| Unchecked | IC50 | = | 371.54 | nM | 6.43 | Antagonism of carbachol action on nAChR of isolated frog rectus abdominus. | 11960498 |
| Pteridine reductase 1 | Ki | = | 37200.0 | nM | 4.43 | Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 m... | 31982652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31982652 | 10.1016/j.ejmech.2020.112047 | Trypanosoma brucei brucei | 4 |
| 31982652 | 10.1016/j.ejmech.2020.112047 | Unchecked | 3 |
| 11960498 | 10.1021/jm011067f | Unchecked | 1 |
| 11960498 | 10.1021/jm011067f | Acetylcholine receptor | 1 |
| 11960498 | 10.1021/jm011067f | Muscarinic acetylcholine receptor M2 | 1 |
| 11960498 | 10.1021/jm011067f | Muscarinic acetylcholine receptor M3 | 1 |
| 31982652 | 10.1016/j.ejmech.2020.112047 | Pteridine reductase 1 | 1 |
Data from ChEMBL 36 via Core Engine