Compound Detail
CHEMBL1701846
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Basic Information
| ChEMBL ID | CHEMBL1701846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXWIDPAKPFDLLL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
279.7
MW (Da)
3.84
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.75 | 5.75 | 1770.0 | 2 |
| Hexokinase CHEMBL1741201 | IC50 | 5.52 | 5.52 | 3009.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mannose-6-phosphate isomerase | IC50 | = | 1770.0 | nM | 5.75 | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human purified phosphomannose isomerase | 21539312 |
| Hexokinase | IC50 | = | 3009.0 | nM | 5.52 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
| Macrophage migration inhibitory factor | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpy... | 21719283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21539312 | 10.1021/jm101401a | Mannose-6-phosphate isomerase | 1 |
| 21539312 | 10.1021/jm101401a | Phosphomannomutase 2 | 1 |
| 21719283 | 10.1016/j.bmcl.2011.05.127 | Macrophage migration inhibitory factor | 1 |
Data from ChEMBL 36 via Core Engine