Compound Detail
CHEMBL457400
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Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
Basic Information
| ChEMBL ID | CHEMBL457400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZJGRTIUYUMPSR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
2.93
ALogP
6
HBA
4
HBD
150.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 8.3 | 8.11 | 5.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 100.0 | % | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,... | 18650089 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 12.0 | nM | 7.92 | 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 |
| 18650089 | 10.1016/j.bmcl.2008.06.103 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine