Compound Detail
CHEMBL3804841
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COc1cc(C(=O)N[C@H]2C(O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)cc(-c2ccc(C#N)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3804841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBGMCCARHCLDCH-AREUJWMLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.5
MW (Da)
2.06
ALogP
9
HBA
5
HBD
178.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-1 CHEMBL2688 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Hexokinase-2 CHEMBL2640 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-1 | IC50 | = | 7.9 | nM | 8.1 | Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia... | 26985301 |
| Hexokinase-2 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia... | 26985301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985301 | 10.1021/acsmedchemlett.5b00214 | Hexokinase-1 | 1 |
| 26985301 | 10.1021/acsmedchemlett.5b00214 | Hexokinase-2 | 1 |
Data from ChEMBL 36 via Core Engine