Compound Detail
CHEMBL1778558
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Basic Information
| ChEMBL ID | CHEMBL1778558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJLSAOYWVLDVOS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
2.82
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
EC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Fructose-1,6-bisphosphatase 1 CHEMBL5360 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Hepatocyte CHEMBL3140324 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human liver fructose-1,6-bisphosphatase | 21550236 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of mouse liver fructose-1,6-bisphosphatase | 21550236 |
| Hepatocyte | EC50 | = | 8300.0 | nM | 5.08 | Reduction of glucose production in mouse hepatocytes after 6 hrs by glucose oxid... | 21550236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21550236 | 10.1016/j.bmcl.2011.04.044 | Mus musculus | 6 |
| 21550236 | 10.1016/j.bmcl.2011.04.044 | Fructose-1,6-bisphosphatase 1 | 2 |
| 21550236 | 10.1016/j.bmcl.2011.04.044 | ADMET | 2 |
| 21550236 | 10.1016/j.bmcl.2011.04.044 | Hepatocyte | 1 |
| 21550236 | 10.1016/j.bmcl.2011.04.044 | No relevant target | 1 |
| 21550236 | 10.1016/j.bmcl.2011.04.044 | Plasma | 1 |
| 21550236 | 10.1016/j.bmcl.2011.04.044 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine