Compound Detail
CHEMBL3218494
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Cc1cc2c(Oc3cnc(C(=O)N4CC5(COC5)C4)cn3)cc(C(=O)Nc3cnccn3)cc2o1
Basic Information
| ChEMBL ID | CHEMBL3218494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBCGVFQWRAFLRP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
2.84
ALogP
9
HBA
1
HBD
132.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 5.66 | 5.66 | 2170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.9 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 2170.0 | nM | 5.66 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00116G | Hexokinase-4 | 1 |
| - | 10.1039/C1MD00116G | Liver microsome | 1 |
| - | 10.1039/C1MD00116G | ADMET | 1 |
| - | 10.1039/C1MD00116G | No relevant target | 1 |
| - | 10.1039/C1MD00116G | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine