Compound Detail
CHEMBL595011
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CS(=O)(=O)c1cccc(Oc2cccc(-n3c(C4CC4)nc4c(C(F)(F)F)cccc43)c2)c1
Basic Information
| ChEMBL ID | CHEMBL595011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYORNGSRUVZKGU-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
6.12
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.36
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.36 | 6.36 | 439.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 6.04 | 6.04 | 907.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.3833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 4.2 | nM | 8.38 | Displacement of [3H]T0901317 from human recombinant LXRalpha LBD | 20006495 |
| Oxysterols receptor LXR-beta | IC50 | = | 93.0 | nM | 7.03 | Displacement of [3H]T0901317 from human recombinant LXRbeta LBD | 20006495 |
| THP-1 | EC50 | = | 439.0 | nM | 6.36 | Induction of ABCA1 mRNA upregulation in human THP1 cells | 20006495 |
| HepG2 | EC50 | = | 907.0 | nM | 6.04 | Increase in cellular triglyceride level in human HepG2 cells | 20006495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20006495 | 10.1016/j.bmcl.2009.11.099 | THP-1 | 2 |
| 20006495 | 10.1016/j.bmcl.2009.11.099 | HepG2 | 2 |
| 20006495 | 10.1016/j.bmcl.2009.11.099 | Liver microsomes | 2 |
| 20006495 | 10.1016/j.bmcl.2009.11.099 | Oxysterols receptor LXR-alpha | 1 |
| 20006495 | 10.1016/j.bmcl.2009.11.099 | Oxysterols receptor LXR-beta | 1 |
| 20006495 | 10.1016/j.bmcl.2009.11.099 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
| 20006495 | 10.1016/j.bmcl.2009.11.099 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine