Compound Detail
CHEMBL4084567
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Basic Information
| ChEMBL ID | CHEMBL4084567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USVUIHWUJYTHTE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
376.3
MW (Da)
5.52
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.57 | 6.57 | 271.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 543.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 549.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1968.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2067.0 | ng.hr.mL-1 | Mus musculus |
| CL | 30.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2155.02 | nM | Mus musculus |
| Cmax | 2311.8 | nM | Mus musculus |
| F | 37.6 | % | Mus musculus |
| T1/2 | 0.69 | hr | Mus musculus |
| T1/2 | 3.48 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 1.81 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 271.0 | nM | 6.57 | Activation of PXR in human LS180 cells assessed as P-gp induction by measuring i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00300A | Mus musculus | 15 |
| - | 10.1039/C6MD00300A | No relevant target | 4 |
| - | 10.1039/C6MD00300A | Nuclear receptor subfamily 1 group I member 2 | 3 |
| - | 10.1039/C6MD00300A | LS180 | 2 |
| - | 10.1039/C6MD00300A | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C6MD00300A | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C6MD00300A | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C6MD00300A | Cytochrome P450 2C19 | 1 |
| - | 10.1039/C6MD00300A | ADMET | 1 |
Data from ChEMBL 36 via Core Engine