Compound Detail
CHEMBL4203863
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COCCN1CCc2nc(NC(=O)c3cc(Oc4ccc(C(=O)N5CCC5)cc4)cc(O[C@@H](C)COC)c3)sc2C1
Basic Information
| ChEMBL ID | CHEMBL4203863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVRPPWPVVSQENN-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
4.45
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 210.0 | nM | 6.68 | 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