Compound Detail
CHEMBL4784789
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Basic Information
| ChEMBL ID | CHEMBL4784789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQFMQCXGUUIUAO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
2.02
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 7.62 | 7.565 | 24.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.82 | 121.0 | 2 |
| Hepatocyte CHEMBL613289 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 6357.86 | nM | Macaca fascicularis |
| F | 52.0 | % | Macaca fascicularis |
| T1/2 | 7.6 | hr | Macaca fascicularis |
| Tmax | 3.3 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of FBPase (unknown origin) | 32820629 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human liver FBPase | 29055870 |
| Unchecked | IC50 | = | 121.0 | nM | 6.92 | Inhibition of Cynomolgus monkey FBPase | 29055870 |
| Hepatocyte | EC50 | = | 140.0 | nM | 6.85 | Inhibition of glucose production in human hepatocyte assessed as reduction in bl... | 29055870 |
| Unchecked | IC50 | = | 189.0 | nM | 6.72 | Inhibition of rat FBPase | 29055870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29055870 | 10.1016/j.ejmech.2017.09.029 | ADMET | 4 |
| 29055870 | 10.1016/j.ejmech.2017.09.029 | Unchecked | 2 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Fructose-1,6-bisphosphatase 1 | 1 |
| 29055870 | 10.1016/j.ejmech.2017.09.029 | Fructose-1,6-bisphosphatase 1 | 1 |
| 29055870 | 10.1016/j.ejmech.2017.09.029 | Hepatocyte | 1 |
| 29055870 | 10.1016/j.ejmech.2017.09.029 | Rattus norvegicus | 1 |
| 29055870 | 10.1016/j.ejmech.2017.09.029 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine