Compound Detail
CHEMBL5598112
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Basic Information
| ChEMBL ID | CHEMBL5598112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJNKNUHNVILYCY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
3.84
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 7.35 | 7.35 | 45.0 | 2 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 7.24 | 7.24 | 57.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2430.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 902.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2.05 | ug.mL-1 | Rattus norvegicus |
| F | 55.8 | % | Rattus norvegicus |
| T1/2 | 1.86 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 12 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of URAT1 (unknown origin) by absorbance based assay | 39108024 |
| Solute carrier family 22 member 12 | IC50 | = | 45.0 | nM | 7.35 | URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a ... | - |
| Xanthine dehydrogenase/oxidase | IC50 | = | 58.0 | nM | 7.24 | Inhibition of xanthine oxidase (unknown origin) by absorbance based assay | 39108024 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 57.8 | nM | 7.24 | XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39108024 | 10.1021/acs.jmedchem.4c01480 | ADMET | 7 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Xanthine dehydrogenase/oxidase | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Solute carrier family 22 member 12 | 1 |
Data from ChEMBL 36 via Core Engine