Compound Detail
CHEMBL593241
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Basic Information
| ChEMBL ID | CHEMBL593241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZEKZLIXNYUATR-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
6.12
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.16
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| J774.A1 CHEMBL614040 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Liver X receptor CHEMBL3706564 | EC50 | 6.67 | 6.67 | 214.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 5.53 | 5.53 | 2940.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 5.22 | 5.22 | 5960.0 | 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 |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 2.8 | nM | 8.55 | Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD | 19932617 |
| Oxysterols receptor LXR-beta | IC50 | = | 40.0 | nM | 7.4 | Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD | 19932617 |
| J774.A1 | EC50 | = | 70.0 | nM | 7.16 | Induction of ABCA1 mRNA expression in mouse J774A1 cells | 19932617 |
| Liver X receptor | EC50 | = | 214.0 | nM | 6.67 | Agonist activity at human recombinant LXR-LBD by Gal4beta transactivation assay | 19932617 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | EC50 | = | 2940.0 | nM | 5.53 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 5960.0 | nM | 5.22 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Liver microsomes | 2 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | J774.A1 | 2 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Liver X receptor | 2 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Oxysterols receptor LXR-beta | 1 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Oxysterols receptor LXR-alpha | 1 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine