Compound Detail
CHEMBL612007
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CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL612007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBDKGOMYQLDSHF-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
5.72
ALogP
7
HBA
0
HBD
63.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.0
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Mus musculus |
| T1/2 | 0.3833 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]T0901317 from human recombinant LXRalpha LBD | 20005711 |
| Oxysterols receptor LXR-beta | IC50 | = | 9.0 | nM | 8.05 | Displacement of [3H]T0901317 from human recombinant LXRbeta LBD | 20005711 |
| THP-1 | EC50 | = | 10.0 | nM | 8.0 | Induction of ABCA1 mRNA upregulation in human THP1 cells | 20005711 |
| Oxysterols receptor LXR-alpha | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by... | 20005711 |
| HepG2 | EC50 | = | 42.0 | nM | 7.38 | Increase in cellular triglyceride level in human HepG2 cells | 20005711 |
| Oxysterols receptor LXR-beta | EC50 | = | 170.0 | nM | 6.77 | Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by ... | 20005711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Oxysterols receptor LXR-alpha | 3 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Oxysterols receptor LXR-beta | 3 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | HepG2 | 3 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | THP-1 | 2 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Liver microsomes | 2 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | ADMET | 1 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine