Compound Detail
CHEMBL4214183
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COCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL4214183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFVLCIHOPGYKNE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
5.74
ALogP
9
HBA
1
HBD
119.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 6.82 | 6.68 | 150.0 | 2 |
| INS1(832/13) CHEMBL4483248 | EC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 150.0 | nM | 6.82 | Activation of recombinant human liver glucokinase 2 assessed as assessed as redu... | 28800453 |
| Hexokinase-4 | EC50 | = | 290.0 | nM | 6.54 | Activation of recombinant human liver glucokinase 2 assessed as reduction in NAD... | 28800453 |
| INS1(832/13) | EC50 | = | 680.0 | nM | 6.17 | Cytoprotection in rat INS1(832/13) cells assessed as reduction in streptozocin i... | 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