Compound Detail
CHEMBL611631
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Basic Information
| ChEMBL ID | CHEMBL611631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGILTQRFNXGDIM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.3
MW (Da)
3.93
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 7.05 | 6.97 | 90.0 | 2 |
| Fructose-1,6-bisphosphatase 1 CHEMBL5360 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.1 | mL.min-1.g-1 | Mus musculus |
| CL | 100.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 467634.14 | nM | Mus musculus |
| F | 70.0 | % | Mus musculus |
| T1/2 | 8.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate | 19969452 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of FBPase in human liver | 19969452 |
| Fructose-1,6-bisphosphatase 1 | EC50 | = | 10000.0 | nM | 5.0 | Inhibition of FBPase in mouse liver | 19969452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19969452 | 10.1016/j.bmcl.2009.11.093 | Mus musculus | 9 |
| 19969452 | 10.1016/j.bmcl.2009.11.093 | ADMET | 4 |
| 19969452 | 10.1016/j.bmcl.2009.11.093 | Fructose-1,6-bisphosphatase 1 | 3 |
| 19969452 | 10.1016/j.bmcl.2009.11.093 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine