Compound Detail
CHEMBL1098403
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Basic Information
| ChEMBL ID | CHEMBL1098403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRNWBBRZORIYEI-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
6.55
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.15
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| J774 CHEMBL614123 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Huh-7 CHEMBL614039 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.12 | 7.12 | 76.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774 | EC50 | = | 0.7 | nM | 9.15 | Upregulation of ABCA1 mRNA level in mouse J774 cells | 20382019 |
| HepG2 | EC50 | = | 0.7 | nM | 9.15 | Increase in triglyceride level in human HepG2 cells | 20382019 |
| Oxysterols receptor LXR-beta | IC50 | = | 2.4 | nM | 8.62 | Displacement of [3H]T0901317 from LXRbeta ligand binding domain | 20382019 |
| Oxysterols receptor LXR-alpha | IC50 | = | 4.8 | nM | 8.32 | Displacement of [3H]T0901317 from LXRalpha ligand binding domain | 20382019 |
| Huh-7 | EC50 | = | 8.0 | nM | 8.1 | Upregulation of SREB1c mRNA level in human HuH7 cells | 20382019 |
| Oxysterols receptor LXR-beta | EC50 | = | 76.0 | nM | 7.12 | 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 | 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