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Compound Detail

CHEMBL4206368

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CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206368
Phase Preclinical
Structure Type MOL
InChI Key DUBUCROMSYFQOW-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

604.6
MW (Da)
4.08
ALogP
6
HBA
3
HBD
106.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F7N2O5S2
MW 604.57
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.95

Activity Summary

EC50 9 meas. best 7.5
IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.77 7.77 16.9 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.5 6.5467 32.0 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.5 6.3 315.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.96 5.8833 1100.0 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.43 5.43 3710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 16.9 nM 7.77 Spa Binding Assay: The binding of potential ligands to RORγ is measured by compe... -
Nuclear receptor ROR-gamma EC50 = 32.0 nM 7.5 Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... 29233651
Nuclear receptor ROR-gamma EC50 = 97.0 nM 7.01 Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... 29233651
Oxysterols receptor LXR-alpha EC50 = 315.0 nM 6.5 Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation e... 29233651
Oxysterols receptor LXR-alpha EC50 = 792.0 nM 6.1 Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation e... 29233651
Nuclear receptor subfamily 1 group I member 2 EC50 = 1100.0 nM 5.96 Transactivation of PXR in human HepG2 cells by receptor transactivation assay 29233651
Nuclear receptor subfamily 1 group I member 2 EC50 = 1350.0 nM 5.87 Transactivation of PXR in human HepG2 cells by receptor transactivation assay 29233651
Nuclear receptor subfamily 1 group I member 2 EC50 = 1510.0 nM 5.82 Transactivation of PXR in human HepG2 cells by receptor transactivation assay 29233651
Oxysterols receptor LXR-beta EC50 = 3710.0 nM 5.43 Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation ex... 29233651
Nuclear receptor ROR-gamma EC50 = 7380.0 nM 5.13 Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... 29233651

Literature References

PubMed DOI Target Context # Activities
29233651 10.1016/j.bmcl.2017.12.006 Nuclear receptor subfamily 1 group I member 2 6
29233651 10.1016/j.bmcl.2017.12.006 ADMET 6
29233651 10.1016/j.bmcl.2017.12.006 Oxysterols receptor LXR-alpha 5
29233651 10.1016/j.bmcl.2017.12.006 Nuclear receptor ROR-gamma 3
29233651 10.1016/j.bmcl.2017.12.006 Oxysterols receptor LXR-beta 3

Data from ChEMBL 36 via Core Engine