Compound Detail
CHEMBL1728065
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Basic Information
| ChEMBL ID | CHEMBL1728065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKHPWXJFZAWDGA-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.92
ALogP
5
HBA
2
HBD
64.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.69 | 4.975 | 2050.0 | 2 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 4.96 | 4.545 | 10900.0 | 2 |
| C-C chemokine receptor type 6 CHEMBL4423 | IC50 | 4.6 | 4.6 | 25300.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.25 | 4.25 | 56700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 2050.0 | nM | 5.69 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Hexokinase HKDC1 | IC50 | = | 10900.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| C-C chemokine receptor type 6 | IC50 | = | 25300.0 | nM | 4.6 | PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 54700.0 | nM | 4.26 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 56700.0 | nM | 4.25 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
| Hexokinase HKDC1 | IC50 | = | 73600.0 | nM | 4.13 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
Data from ChEMBL 36 via Core Engine