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Compound Detail

CHEMBL4210791

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O=S(=O)(c1ccc(F)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210791
Phase Preclinical
Structure Type MOL
InChI Key NMKUHNALTSCROZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
4.44
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12F7NO3S2
MW 475.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

EC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 7.7 7.7 20.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 6.78 6.78 165.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.73 6.73 185.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 1 group I member 2 EC50 = 20.0 nM 7.7 Transactivation of PXR in human HepG2 cells by receptor transactivation assay 29233651
Nuclear receptor ROR-gamma EC50 = 165.0 nM 6.78 Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... 29233651
Oxysterols receptor LXR-beta EC50 = 185.0 nM 6.73 Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation ex... 29233651
Oxysterols receptor LXR-alpha EC50 = 190.0 nM 6.72 Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation e... 29233651

Literature References

PubMed DOI Target Context # Activities
29233651 10.1016/j.bmcl.2017.12.006 Nuclear receptor ROR-gamma 2
29233651 10.1016/j.bmcl.2017.12.006 Nuclear receptor ROR-beta 2
29233651 10.1016/j.bmcl.2017.12.006 Nuclear receptor ROR-alpha 2
29233651 10.1016/j.bmcl.2017.12.006 Nuclear receptor subfamily 1 group I member 2 2
29233651 10.1016/j.bmcl.2017.12.006 Oxysterols receptor LXR-alpha 2
29233651 10.1016/j.bmcl.2017.12.006 Oxysterols receptor LXR-beta 2

Data from ChEMBL 36 via Core Engine