Compound Detail
CHEMBL3580738
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Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
Basic Information
| ChEMBL ID | CHEMBL3580738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCFYJFIRLYYRLS-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.11
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.03
Kd 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | Kd | 8.62 | 7.815 | 2.4 | 2 |
| Hexokinase-4 CHEMBL3820 | EC50 | 8.03 | 7.475 | 9.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08167 | hr | Homo sapiens |
| T1/2 | 0.005861 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | Kd | = | 2.42 | nM | 8.62 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 9.4 | nM | 8.03 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | Kd | = | 96.8 | nM | 7.01 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 120.0 | nM | 6.92 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00027G | Hexokinase-4 | 10 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 3 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
Data from ChEMBL 36 via Core Engine