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Compound Detail

CHEMBL3094388

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CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094388
Phase Preclinical
Structure Type MOL
InChI Key OZBSSKGBKHOLGA-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
3.52
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13F6N3O4S2
MW 477.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 6.96
Ki 4 meas. best 6.96
EC50 3 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 6.96 6.33 110.0 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 Ki 6.96 6.96 111.0 2
Nuclear receptor ROR-alpha
CHEMBL5868
 Ki 6.76 6.76 172.0 2
Nuclear receptor ROR-alpha
CHEMBL5868
 IC50 6.05 6.05 900.0 1
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 6.04 5.72 911.0 2
Nuclear receptor ROR-beta
CHEMBL3091268
 IC50 5.96 5.96 1100.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma IC50 = 110.0 nM 6.96 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Nuclear receptor ROR-gamma Ki = 111.0 nM 6.96 Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma ligand bindi... -
Nuclear receptor ROR-gamma Ki = 111.0 nM 6.96 Binding affinity to RORc-LBD (unknown origin) by radioligand binding assay 24502334
Nuclear receptor ROR-alpha Ki = 172.0 nM 6.76 Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand bindi... -
Nuclear receptor ROR-alpha Ki = 172.0 nM 6.76 Binding affinity to RORa-LBD (unknown origin) by radioligand binding assay 24502334
Nuclear receptor ROR-alpha IC50 = 900.0 nM 6.05 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Nuclear receptor ROR-gamma EC50 = 911.0 nM 6.04 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 24239186
Nuclear receptor ROR-beta IC50 = 1100.0 nM 5.96 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Nuclear receptor ROR-gamma IC50 = 2000.0 nM 5.7 Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... 24239186
Nuclear receptor ROR-alpha EC50 = 4000.0 nM 5.4 Inverse agonist activity at GAL4-fused ROR alpha (unknown origin) expressed in H... -
Nuclear receptor ROR-gamma EC50 = 4000.0 nM 5.4 Inverse agonist activity at GAL4-fused ROR gamma (unknown origin) expressed in H... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 6
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5303304 U2OS 5
- 10.6019/CHEMBL5724696 TERT-RPE1 4
24239186 10.1016/j.bmcl.2013.10.054 Nuclear receptor ROR-gamma 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24702856 10.1016/j.bmc.2014.03.007 Oxysterols receptor LXR-alpha 2
- 10.1039/C3MD00005B Nuclear receptor ROR-gamma 2
- 10.1039/C3MD00005B Nuclear receptor ROR-alpha 2
24702856 10.1016/j.bmc.2014.03.007 Oxysterols receptor LXR-beta 2
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5308504 Peregrin 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24502334 10.1021/jm401901d Nuclear receptor ROR-gamma 1

Data from ChEMBL 36 via Core Engine