Compound Detail
CHEMBL457849
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O=C(NCCCNCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL457849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSSILXXJPRUDKM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
566.5
MW (Da)
2.04
ALogP
7
HBA
5
HBD
162.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 4.86 | 4.61 | 13727.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 13727.0 | nM | 4.86 | Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,... | 18650089 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 43809.0 | nM | 4.36 | Inhibition of human liver fructose-1,6-bisphosphatase | 18650089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18650089 | 10.1016/j.bmcl.2008.06.103 | Fructose-1,6-bisphosphatase 1 | 2 |
Data from ChEMBL 36 via Core Engine