Compound Detail
CHEMBL62136
T091317 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
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL62136 |
| Name | T091317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGIWFELWJPNFDH-UHFFFAOYSA-N |
21
Targets
237
Activities
4
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
481.3
MW (Da)
4.76
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 159 meas. best 10.01
IC50 64 meas. best 8.05
Ki 12 meas. best 7.77
Kd 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 10.01 | 10.01 | 0.1 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 9.97 | 9.97 | 0.1 | 1 |
| THP-1 CHEMBL614245 | EC50 | 8.52 | 7.7073 | 3.0 | 11 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 8.49 | 6.9727 | 3.2 | 45 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 8.33 | 7.1075 | 4.7 | 52 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 8.1 | 7.4367 | 8.0 | 9 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.05 | 7.8107 | 9.0 | 14 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.05 | 7.552 | 9.0 | 15 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 7.77 | 7.51 | 17.0 | 3 |
| Liver X receptor CHEMBL3706564 | EC50 | 7.77 | 7.1333 | 17.0 | 3 |
| Sterol regulatory element-binding protein 1 CHEMBL4630818 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.7 | 7.0175 | 20.0 | 4 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | IC50 | 7.58 | 7.4733 | 26.0 | 3 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 7.58 | 7.12 | 26.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL2417346 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4105785 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 7.51 | 7.075 | 31.0 | 2 |
| J774.A1 CHEMBL614040 | EC50 | 7.47 | 7.465 | 34.0 | 2 |
| J774 CHEMBL614123 | EC50 | 7.46 | 7.46 | 35.0 | 2 |
| Huh-7 CHEMBL614039 | EC50 | 7.44 | 7.305 | 36.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | Ki | 7.29 | 7.29 | 51.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.27 | 6.738 | 54.0 | 5 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.22 | 6.1068 | 60.0 | 19 |
| HepG2 CHEMBL395 | EC50 | 7.21 | 6.97 | 61.0 | 8 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Kd | 7.03 | 7.03 | 92.4 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Kd | 6.99 | 6.99 | 103.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | Ki | 6.88 | 6.88 | 132.0 | 2 |
| Bile acid receptor CHEMBL2047 | EC50 | 6.3 | 5.792 | 500.0 | 5 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.7 | 5.5567 | 2000.0 | 6 |
| PBMC CHEMBL613107 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Gamma-secretase CHEMBL2094135 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | EC50 | 5.3 | 5.3 | 5000.0 | 2 |
| Bile acid receptor CHEMBL2047 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | EC50 | 5.22 | 5.22 | 6000.0 | 2 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Liver X receptor CHEMBL3706564 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5920.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3421.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 7301.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.37 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 14.13 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 5.8 | hr | Canis lupus familiaris |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| 20350005 | 10.1021/jm100034x | Oxysterols receptor LXR-beta | 19 |
| 20350005 | 10.1021/jm100034x | Oxysterols receptor LXR-alpha | 15 |
| 18324758 | 10.1021/jm7011326 | THP-1 | 14 |
| 25677664 | 10.1016/j.bmcl.2015.01.047 | Hamster | 11 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| 25998501 | 10.1016/j.bmcl.2015.04.080 | Hamster | 9 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 9 |
| 24480357 | 10.1016/j.ejmech.2014.01.003 | Liver X receptor | 8 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| 28741954 | 10.1021/acs.jmedchem.7b00091 | Unchecked | 8 |
| 22873709 | 10.1021/jm3002394 | Oxysterols receptor LXR-alpha | 8 |
| - | 10.6019/CHEMBL5058564 | U2OS | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 7 |
| 27283790 | 10.1016/j.bmc.2016.05.048 | Mus musculus | 7 |
| 27011007 | 10.1021/acs.jmedchem.6b00176 | Rhesus monkey | 6 |
| 22579484 | 10.1016/j.bmcl.2012.04.071 | HepG2 | 6 |
Data from ChEMBL 36 via Core Engine