Compound Detail
CHEMBL3217925
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C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
Basic Information
| ChEMBL ID | CHEMBL3217925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNTJSHYACOBPAA-INIZCTEOSA-N |
2
Targets
6
Activities
3
Assay Types
11
PK Parameters
16
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
3.07
ALogP
7
HBA
2
HBD
105.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.79
IC50 2 meas. best 4.16
Kd 1 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | Kd | 8.67 | 8.67 | 2.2 | 1 |
| Hexokinase-4 CHEMBL3820 | EC50 | 7.79 | 7.61 | 16.2 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.16 | 4.16 | 70000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 480.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 61.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| T1/2 | 0.1194 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | Kd | = | 2.16 | nM | 8.67 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 16.2 | nM | 7.79 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 30.0 | nM | 7.52 | Activation of glucokinase (unknown origin) | - |
| Hexokinase-4 | EC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase as... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of human ERG | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of human ERG | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20077E | Rattus norvegicus | 5 |
| - | 10.1039/C4MD00027G | Hexokinase-4 | 5 |
| - | 10.1039/C1MD00092F | Rattus norvegicus | 4 |
| - | 10.1039/C2MD20077E | Canis familiaris | 4 |
| - | 10.1039/C1MD00092F | Canis familiaris | 3 |
| - | 10.1039/C1MD00092F | No relevant target | 2 |
| - | 10.1039/C2MD20077E | No relevant target | 2 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 2 |
| - | 10.1039/C1MD00092F | Hexokinase-4 | 1 |
| - | 10.1039/C1MD00092F | Caco-2 | 1 |
| - | 10.1039/C1MD00092F | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C2MD20077E | Caco-2 | 1 |
| - | 10.1039/C2MD20077E | Hexokinase-4 | 1 |
| - | 10.1039/C2MD20077E | MDCK | 1 |
| - | 10.1039/C2MD20077E | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
Data from ChEMBL 36 via Core Engine