Compound Detail
CHEMBL4759496
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COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4759496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAKHFOPCGSSCQD-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4747278 |
| Active Moiety | CHEMBL4747278 |
1
Targets
1
Activities
1
Assay Types
13
PK Parameters
8
Publications
0
Known Names
Molecular Properties
500.0
MW (Da)
4.71
ALogP
7
HBA
2
HBD
98.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 40170.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 40210.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 663900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 663910.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.245 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.287 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 107484.3 | nM | Rattus norvegicus |
| F | 99.1 | % | Rattus norvegicus |
| MRT | 2.56 | hr | Rattus norvegicus |
| MRT | 7.88 | hr | Rattus norvegicus |
| Tmax | 5.6 | hr | Rattus norvegicus |
| Vd | 0.3579 | L.kg-1 | Rattus norvegicus |
| Vd | 0.5903 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 29.0 | nM | 7.54 | 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 | ADMET | 17 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Unchecked | 11 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Rattus norvegicus | 6 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Mus musculus | 6 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Fructose-1,6-bisphosphatase 1 | 3 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Adenosine kinase | 1 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | Glycogen phosphorylase, liver form | 1 |
| 32820629 | 10.1021/acs.jmedchem.0c00726 | ATP-dependent 6-phosphofructokinase, liver type | 1 |
Data from ChEMBL 36 via Core Engine