Compound Detail
CHEMBL4213613
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COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccn2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL4213613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLZGQZMNYQBDLX-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
5.41
ALogP
9
HBA
1
HBD
106.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 290.0 | nM | 6.54 | 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