Compound Detail
CHEMBL4787644
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COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)c(OC)c(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL4787644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNRMKQIKSJVXAG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
3.97
ALogP
10
HBA
3
HBD
171.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using F... | 32820629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Fructose-1,6-bisphosphatase 1 | 2 |
Data from ChEMBL 36 via Core Engine