Compound Detail
CHEMBL1714438
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Basic Information
| ChEMBL ID | CHEMBL1714438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSHFHKAMHZBLGC-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.12
ALogP
4
HBA
0
HBD
25.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.72 | 5.1567 | 1900.0 | 3 |
| Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113 | IC50 | 4.96 | 4.95 | 11000.0 | 2 |
| Phosphomannomutase 2 CHEMBL1741162 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mannose-6-phosphate isomerase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human purified phosphomannose isomerase | 21539312 |
| Mannose-6-phosphate isomerase | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of phosphomannose isomerase (unknown origin) | 25124115 |
| Phosphoethanolamine/phosphocholine phosphatase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as... | 25124115 |
| Phosphoethanolamine/phosphocholine phosphatase | IC50 | = | 11400.0 | nM | 4.94 | PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... | - |
| Phosphomannomutase 2 | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of human purified PMM2 | 21539312 |
| Mannose-6-phosphate isomerase | IC50 | = | 21400.0 | nM | 4.67 | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21539312 | 10.1021/jm101401a | Mannose-6-phosphate isomerase | 1 |
| 21539312 | 10.1021/jm101401a | Phosphomannomutase 2 | 1 |
| 25124115 | 10.1016/j.bmcl.2014.07.013 | Phosphoethanolamine/phosphocholine phosphatase | 1 |
| 25124115 | 10.1016/j.bmcl.2014.07.013 | Phosphomannomutase 2 | 1 |
| 25124115 | 10.1016/j.bmcl.2014.07.013 | Mannose-6-phosphate isomerase | 1 |
Data from ChEMBL 36 via Core Engine