Compound Detail
CHEMBL3108857
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Basic Information
| ChEMBL ID | CHEMBL3108857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEDMRGHSJHSXOK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.3
MW (Da)
4.98
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent 6-phosphofructokinase CHEMBL3108659 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| ATP-dependent 6-phosphofructokinase CHEMBL5686 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.21 | 4.21 | 61659.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent 6-phosphofructokinase | IC50 | = | 16300.0 | nM | 4.79 | Inhibition of Trypanosoma cruzi PFK | 24900769 |
| ATP-dependent 6-phosphofructokinase | IC50 | = | 16300.0 | nM | 4.79 | Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-... | 24900769 |
| Unchecked | IC50 | = | 61659.5 | nM | 4.21 | Inhibition of Trypanosoma cruzi apoenzyme form of PFK | 30641409 |
| Unchecked | IC50 | = | 61659.5 | nM | 4.21 | Inhibition of Trypanosoma cruzi holoenzyme form of PFK | 30641409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900769 | 10.1021/ml400259d | ATP-dependent 6-phosphofructokinase | 4 |
| 30641409 | 10.1016/j.ejmech.2019.01.013 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine