Compound Detail
CHEMBL4205489
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COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CCCC3)c1
Basic Information
| ChEMBL ID | CHEMBL4205489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAJKLRBVIPIBEW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.88
ALogP
8
HBA
1
HBD
103.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 7.52 | 6.785 | 30.0 | 2 |
| INS1(832/13) CHEMBL4483248 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 30.0 | nM | 7.52 | Activation of recombinant human liver glucokinase 2 assessed as assessed as redu... | 28800453 |
| INS1(832/13) | EC50 | = | 700.0 | nM | 6.16 | Cytoprotection in rat INS1(832/13) cells assessed as reduction in streptozocin i... | 28800453 |
| Hexokinase-4 | EC50 | = | 890.0 | nM | 6.05 | Activation of recombinant human liver glucokinase 2 assessed as reduction in NAD... | 28800453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Hexokinase-4 | 4 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | INS1(832/13) | 2 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine