Compound Detail
CHEMBL3805905
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O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL3805905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXEYHLHOLROZNK-BVGQCQFASA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
2.18
ALogP
7
HBA
5
HBD
145.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-2 CHEMBL2640 | IC50 | 7.6 | 7.15 | 25.0 | 2 |
| Hexokinase-1 CHEMBL2688 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Hexokinase-4 CHEMBL3820 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-2 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia... | 26985301 |
| Hexokinase-1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia... | 26985301 |
| Hexokinase-2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of HK2 in human UM-UC-3 cells using 2FDG as substrate assessed as sup... | 26985301 |
| Hexokinase-4 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of HK4 (unknown origin) | 26985301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985301 | 10.1021/acsmedchemlett.5b00214 | Hexokinase-2 | 4 |
| 26985301 | 10.1021/acsmedchemlett.5b00214 | Hexokinase-1 | 1 |
| 26985301 | 10.1021/acsmedchemlett.5b00214 | Hexokinase-4 | 1 |
| 26985301 | 10.1021/acsmedchemlett.5b00214 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine