Compound Detail
CHEMBL5076616
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5076616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOQCJKDKTNETGZ-DEOSSOPVSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.85
ALogP
9
HBA
1
HBD
91.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053 | IC50 | 8.28 | 8.28 | 5.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.g-1 | Mus musculus |
| CL | 50.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 50.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as ... | - |
| 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of PFKFB3 (unknown origin) incubated for 90 mins by ADP-Glo luminesce... | 32679452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679452 | 10.1016/j.ejmech.2020.112612 | ADMET | 2 |
| 32679452 | 10.1016/j.ejmech.2020.112612 | 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 | 1 |
Data from ChEMBL 36 via Core Engine