Compound Detail
CHEMBL5199889
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Basic Information
| ChEMBL ID | CHEMBL5199889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKHXJKYGFGXZSS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
5.35
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.28 | 5.28 | 5220.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.77 | 4.77 | 16970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 48754.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16344.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 48781.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16448.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 42027.3 | nM | Rattus norvegicus |
| F | 59.3 | % | Rattus norvegicus |
| MRT | 3.3 | hr | Rattus norvegicus |
| MRT | 1.0 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 0.3 | 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 | = | 1360.0 | nM | 5.87 | Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cell... | 35084182 |
| Cytochrome P450 2C9 | IC50 | = | 5220.0 | nM | 5.28 | Inhibition of CYP2C9 in human liver microsomes in presence of NADPH incubated fo... | 35084182 |
| Cytochrome P450 1A2 | IC50 | = | 16970.0 | nM | 4.77 | Inhibition of CYP1A2 in human liver microsomes in presence of NADPH incubated fo... | 35084182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35084182 | 10.1021/acs.jmedchem.1c02057 | ADMET | 25 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Mus musculus | 12 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Rattus norvegicus | 2 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Solute carrier family 22 member 12 | 2 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Cytochrome P450 1A2 | 1 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Cytochrome P450 2C9 | 1 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Cytochrome P450 2C19 | 1 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Cytochrome P450 2D6 | 1 |
| 35084182 | 10.1021/acs.jmedchem.1c02057 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine