Compound Detail
CHEMBL1431126
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Basic Information
| ChEMBL ID | CHEMBL1431126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNTCOOOGTSGZLG-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.65
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.78
EC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.78 | 5.33 | 1650.0 | 2 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.12 | 4.92 | 7520.0 | 2 |
| Protein RecA CHEMBL1741171 | EC50 | 4.89 | 4.89 | 12800.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.38 | 4.38 | 41600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 1650.0 | nM | 5.78 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Hexokinase HKDC1 | IC50 | = | 7520.0 | nM | 5.12 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Protein RecA | EC50 | = | 12800.0 | nM | 4.89 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 13200.0 | nM | 4.88 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
| Hexokinase HKDC1 | IC50 | = | 19000.0 | nM | 4.72 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 41600.0 | nM | 4.38 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
Data from ChEMBL 36 via Core Engine