Compound Detail
CHEMBL2016643
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Basic Information
| ChEMBL ID | CHEMBL2016643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKNHZPGPLNUEPC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
0.95
ALogP
5
HBA
2
HBD
56.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trans-cinnamate 4-monooxygenase CHEMBL2268005 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Entamoeba histolytica CHEMBL612853 | IC50 | 4.97 | 4.97 | 10810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trans-cinnamate 4-monooxygenase | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydrox... | - |
| Entamoeba histolytica | IC50 | = | 10810.0 | nM | 4.97 | Antiamnesic activity against Entamoeba histolytica HM-1:IMSS trophozoites after ... | 22444681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-009-9178-8 | Fusarium verticillioides | 2 |
| - | 10.1007/s00044-009-9178-8 | Trichoderma | 2 |
| - | 10.1007/s00044-009-9178-8 | Saccharomyces cerevisiae | 2 |
| - | 10.1007/s00044-009-9178-8 | Aspergillus niger | 2 |
| - | 10.1007/s00044-009-9178-8 | Pseudomonas fluorescens | 2 |
| - | 10.1007/s00044-009-9178-8 | Pseudomonas aeruginosa | 2 |
| - | 10.1007/s00044-009-9178-8 | Bacillus subtilis | 2 |
| - | 10.1007/s00044-009-9178-8 | Escherichia coli | 2 |
| - | 10.1584/jpestics.30.406 | Trans-cinnamate 4-monooxygenase | 2 |
| 22444681 | 10.1016/j.bmcl.2012.02.084 | Entamoeba histolytica | 1 |
| 22444681 | 10.1016/j.bmcl.2012.02.084 | MCF7 | 1 |
| - | 10.1584/jpestics.30.406 | Solanum tuberosum | 1 |
Data from ChEMBL 36 via Core Engine