Compound Detail
CHEMBL1711919
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Basic Information
| ChEMBL ID | CHEMBL1711919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTXSJKFJDSAKGO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
3.06
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase CHEMBL1741201 | IC50 | 5.6 | 5.6 | 2520.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.43 | 5.405 | 3700.0 | 2 |
| Phosphomannomutase 2 CHEMBL1741162 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase | IC50 | = | 2520.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human purified phosphomannose isomerase | 21539312 |
| Mannose-6-phosphate isomerase | IC50 | = | 4190.0 | nM | 5.38 | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... | - |
| Phosphomannomutase 2 | IC50 | = | 14300.0 | nM | 4.84 | PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21539312 | 10.1021/jm101401a | Mannose-6-phosphate isomerase | 1 |
| 21539312 | 10.1021/jm101401a | Phosphomannomutase 2 | 1 |
Data from ChEMBL 36 via Core Engine