Compound Detail
CHEMBL3580740
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Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)nc3)c3c(c2)OC(C)(CO)C3)cn1
Basic Information
| ChEMBL ID | CHEMBL3580740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTZFDHDBIJFBGR-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
2.61
ALogP
8
HBA
2
HBD
126.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.62
Kd 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | Kd | 7.76 | 7.76 | 17.5 | 1 |
| Hexokinase-4 CHEMBL3820 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.02931 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | Kd | = | 17.5 | nM | 7.76 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 24.0 | nM | 7.62 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00027G | Hexokinase-4 | 6 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 2 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
Data from ChEMBL 36 via Core Engine