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Compound Detail

CHEMBL3314001

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CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(CCS(=O)(=O)CC4)C3)nc2CC2CCCCC2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314001
Phase Preclinical
Structure Type MOL
InChI Key JQFYVJPIAXFVPK-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

643.9
MW (Da)
5.81
ALogP
7
HBA
1
HBD
113.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41N3O5S3
MW 643.90
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 8.06
EC50 2 meas. best 8.0
Kd 2 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 8.38 8.38 4.2 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.06 8.06 8.7 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 8.0 7.02 10.0 2
Unchecked
CHEMBL612545
 IC50 8.0 7.5333 10.0 3
Nuclear receptor ROR-beta
CHEMBL3091268
 Kd 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 4.2 nM 8.38 Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) express... 29631962
Nuclear receptor ROR-gamma IC50 = 8.7 nM 8.06 Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 resid... 29631962
Nuclear receptor ROR-gamma EC50 = 10.0 nM 8.0 Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed... 24502334
Unchecked IC50 = 10.0 nM 8.0 RORgamma Gal4 Reporter Gene Assay (REN): Cells were incubated for additional 16 ... -
Unchecked IC50 = 12.6 nM 7.9 RORgamma Gal4 Reporter Gene Assay (FF): Cells were incubated for additional 16 h... -
Unchecked IC50 = 200.0 nM 6.7 RORgamma Gal4 Reporter Gene Assay (FRET): Determination of a ligand mediated Gal... -
Nuclear receptor ROR-gamma EC50 = 906.0 nM 6.04 Inverse agonist activity at RORgammat in human whole blood assessed as reduction... 29631962
Nuclear receptor ROR-beta Kd = 20000.0 nM 4.7 Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expresse... 29631962

Literature References

PubMed DOI Target Context # Activities
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor ROR-gamma 5
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor subfamily 1 group I member 2 2
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 1
29631962 10.1016/j.bmcl.2018.03.093 Nuclear receptor ROR-beta 1

Data from ChEMBL 36 via Core Engine