Compound Detail
CHEMBL3218477
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Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
Basic Information
| ChEMBL ID | CHEMBL3218477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDMLUBFZTGYEGP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.16
ALogP
6
HBA
1
HBD
85.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.58
Kd 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 7.58 | 7.575 | 26.0 | 2 |
| Hexokinase-4 CHEMBL3882 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Hexokinase-4 CHEMBL3820 | Kd | 7.05 | 7.05 | 89.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.02747 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 26.0 | nM | 7.58 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 27.0 | nM | 7.57 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 50.0 | nM | 7.3 | Activation of rat glucokinase | - |
| Hexokinase-4 | Kd | = | 89.9 | nM | 7.05 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00027G | Hexokinase-4 | 6 |
| - | 10.1039/C1MD00116G | Rattus norvegicus | 3 |
| - | 10.1039/C1MD00116G | Hexokinase-4 | 2 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 2 |
| - | 10.1039/C1MD00116G | Unchecked | 1 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
Data from ChEMBL 36 via Core Engine