Compound Detail
CHEMBL5591047
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Basic Information
| ChEMBL ID | CHEMBL5591047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBWLCOGQAODFLX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
30
PK Parameters
14
Publications
0
Known Names
Molecular Properties
297.2
MW (Da)
3.51
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 7.51 | 7.465 | 31.0 | 2 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 7.46 | 7.46 | 34.6 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.91 | 4.91 | 12240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 81700.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11500.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3130.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 34200.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 16100.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1199.5 | uM.hr | Sapajus apella |
| AUC | 1695.8 | uM.hr | Sapajus apella |
| AUC | 4345.0 | ng.hr.mL-1 | Sapajus apella |
| AUC | 31583.0 | ng.hr.mL-1 | Sapajus apella |
| AUC | 301933.0 | ng.hr.mL-1 | Sapajus apella |
| AUC | 2390000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2250000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 336000.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 339000.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 1.51 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.07 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.993 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 17.2 | ug.mL-1 | Rattus norvegicus |
| Cmax | 2.53 | ug.mL-1 | Canis lupus familiaris |
| Cmax | 3.36 | ug.mL-1 | Macaca fascicularis |
| Cmax | 2.468 | ug.mL-1 | Sapajus apella |
| Cmax | 16.74 | ug.mL-1 | Sapajus apella |
| Cmax | 145.22 | ug.mL-1 | Sapajus apella |
| F | 145.4 | % | Rattus norvegicus |
| F | 69.9 | % | Canis lupus familiaris |
| F | 42.4 | % | Macaca fascicularis |
| T1/2 | 2.84 | hr | Rattus norvegicus |
| T1/2 | 3.752 | hr | Homo sapiens |
| T1/2 | 3.377 | 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 | = | 31.0 | nM | 7.51 | Inhibition of URAT1 (unknown origin) by absorbance based assay | 39108024 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of xanthine oxidase (unknown origin) by absorbance based assay | 39108024 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 34.6 | nM | 7.46 | XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fo... | - |
| Solute carrier family 22 member 12 | IC50 | = | 38.0 | nM | 7.42 | URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a ... | - |
| Cytochrome P450 2C9 | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS ... | 39108024 |
| Cytochrome P450 2C8 | IC50 | = | 12240.0 | nM | 4.91 | Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS ... | 39108024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39108024 | 10.1021/acs.jmedchem.4c01480 | ADMET | 72 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Sapajus apella | 9 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Rattus norvegicus | 3 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cytochrome P450 1A2 | 2 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cytochrome P450 3A4 | 2 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Xanthine dehydrogenase/oxidase | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Solute carrier family 22 member 12 | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cytochrome P450 2C8 | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cytochrome P450 2C9 | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cytochrome P450 2D6 | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cytochrome P450 2B6 | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Unchecked | 1 |
| 39108024 | 10.1021/acs.jmedchem.4c01480 | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine