Compound Detail
CHEMBL1173125
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CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(N)=O)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL1173125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJYTWLXHJNOVEU-STQMWFEESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
2.42
ALogP
9
HBA
3
HBD
158.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human FBase | 20542703 |
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | Inhibition of monkey FBase | 20542703 |
| NON-PROTEIN TARGET | IC50 | = | 94000.0 | nM | 4.03 | Antidiabetic activity in monkey hepatocytes assessed as inhibition of glucose pr... | 20542703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20542703 | 10.1016/j.bmc.2010.05.041 | Fructose-1,6-bisphosphatase 1 | 1 |
| 20542703 | 10.1016/j.bmc.2010.05.041 | Unchecked | 1 |
| 20542703 | 10.1016/j.bmc.2010.05.041 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine