Compound Detail
CHEMBL3393947
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O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3cccc([N+](=O)[O-])c3)c12
Basic Information
| ChEMBL ID | CHEMBL3393947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPKMNMDEZCMTGP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
399.3
MW (Da)
3.37
ALogP
6
HBA
3
HBD
176.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta... | 25461330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25461330 | 10.1016/j.ejmech.2014.11.049 | Fructose-1,6-bisphosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine