Compound Detail
CHEMBL4206729
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CCS(=O)(=O)c1ccc(Oc2cc(OC(C)COC)cc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4206729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLNRFKHPSDEQHQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
631.8
MW (Da)
5.69
ALogP
10
HBA
1
HBD
133.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 140.0 | nM | 6.85 | 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 | 3 |
| 28800453 | 10.1016/j.ejmech.2017.07.051 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine