Compound Detail
CHEMBL1173126
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CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NC)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL1173126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGONEYUXXNZCRN-KBPBESRZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.69
ALogP
9
HBA
3
HBD
144.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human FBase | 20542703 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of monkey FBase | 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