Compound Detail
CHEMBL1095714
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1095714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIITVWQUUAGGON-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
5.99
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.11
IC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 7.11 | 7.11 | 77.0 | 1 |
| J774 CHEMBL614123 | EC50 | 7.11 | 7.11 | 77.0 | 1 |
| Huh-7 CHEMBL614039 | EC50 | 6.36 | 6.36 | 440.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.28 | 6.28 | 525.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3009.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 247.98 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 13.9 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 4.4 | nM | 8.36 | Displacement of [3H]T0901317 from LXRbeta ligand binding domain | 20382019 |
| Oxysterols receptor LXR-alpha | IC50 | = | 68.0 | nM | 7.17 | Displacement of [3H]T0901317 from LXRalpha ligand binding domain | 20382019 |
| J774 | EC50 | = | 77.0 | nM | 7.11 | Upregulation of ABCA1 mRNA level in mouse J774 cells | 20382019 |
| HepG2 | EC50 | = | 77.0 | nM | 7.11 | Increase in triglyceride level in human HepG2 cells | 20382019 |
| Huh-7 | EC50 | = | 440.0 | nM | 6.36 | Upregulation of SREB1c mRNA level in human HuH7 cells | 20382019 |
| Oxysterols receptor LXR-beta | EC50 | = | 525.0 | nM | 6.28 | Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cell... | 20382019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Mus musculus | 8 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-beta | 3 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Liver microsomes | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | J774 | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Huh-7 | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | HepG2 | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine