Compound Detail
CHEMBL1347253
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Basic Information
| ChEMBL ID | CHEMBL1347253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGDNXWDUUPVAOD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
3.60
ALogP
8
HBA
1
HBD
105.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.5 | 5.24 | 3160.0 | 3 |
| Hexokinase-1 CHEMBL2688 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase HKDC1 | IC50 | = | 3160.0 | nM | 5.5 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 3390.0 | nM | 5.47 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... | - |
| Hexokinase-1 | IC50 | = | 3760.0 | nM | 5.42 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... | - |
| Hexokinase HKDC1 | IC50 | = | 18000.0 | nM | 4.75 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
Data from ChEMBL 36 via Core Engine