Compound Detail
CHEMBL5590320
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Basic Information
| ChEMBL ID | CHEMBL5590320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCYFDOOWTYKXND-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
14
PK Parameters
11
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
6.42
ALogP
6
HBA
2
HBD
75.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.23 | 5.23 | 5930.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.02 | 5.02 | 9480.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 9 CHEMBL5465311 | IC50 | 4.74 | 4.74 | 18210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1813.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1929.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1903.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1922.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.273 | ug.mL-1 | Rattus norvegicus |
| Cmax | 6.592 | ug.mL-1 | Rattus norvegicus |
| F | 20.1 | % | Rattus norvegicus |
| MRT | 2.5 | hr | Rattus norvegicus |
| MRT | 0.5 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.083 | 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 | = | 2010.0 | nM | 5.7 | Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assess... | 38482820 |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2C9 in human liver microsomes measured after 40 mins incubation... | 38482820 |
| Cytochrome P450 2C19 | IC50 | = | 5930.0 | nM | 5.23 | Inhibition of CYP2C19 in human liver microsomes measured after 40 mins incubatio... | 38482820 |
| Cytochrome P450 1A2 | IC50 | = | 9480.0 | nM | 5.02 | Inhibition of CYP1A2 in human liver microsomes measured after 40 mins incubation... | 38482820 |
| Solute carrier family 2, facilitated glucose transporter member 9 | IC50 | = | 18210.0 | nM | 4.74 | Inhibition of mouse EGFP-tagged GLUT9 expressed in HEK293T cells assessed as inh... | 38482820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38482820 | 10.1021/acs.jmedchem.4c00136 | ADMET | 29 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Mus musculus | 10 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Rattus norvegicus | 3 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Solute carrier family 2, facilitated glucose transporter member 9 | 2 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Solute carrier family 22 member 12 | 1 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Xanthine dehydrogenase/oxidase | 1 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Cytochrome P450 1A2 | 1 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Cytochrome P450 2C9 | 1 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Cytochrome P450 2C19 | 1 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Cytochrome P450 2D6 | 1 |
| 38482820 | 10.1021/acs.jmedchem.4c00136 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine