Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3263710

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
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263710
Phase Preclinical
Structure Type MOL
InChI Key PLZDXNPMOQHWFC-UHFFFAOYSA-N
7
Targets
21
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.75
ALogP
4
HBA
0
HBD
71.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO4S2
MW 471.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

EC50 19 meas. best 7.68
IC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 EC50 7.68 7.0857 21.0 7
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.5 7.5 32.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.64 5.64 2300.0 2
Bile acid receptor
CHEMBL2047
 EC50 5.62 5.62 2400.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 EC50 5.62 5.62 2400.0 3
Nuclear receptor ROR-beta
CHEMBL3091268
 EC50 5.6 5.6 2500.0 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.6 5.6 2500.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.01 - Homo sapiens
Fu 0.01 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma EC50 = 21.0 nM 7.68 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 25453817
Nuclear receptor ROR-gamma EC50 = 21.0 nM 7.68 Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed ... 24685544
Nuclear receptor ROR-gamma EC50 = 25.0 nM 7.6 Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... 25017032
Nuclear receptor ROR-gamma EC50 = 25.0 nM 7.6 Inverse agonist activity at human RORC (unknown origin) 35033884
Nuclear receptor ROR-gamma IC50 = 32.0 nM 7.5 Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacte... 25453817
Nuclear receptor ROR-gamma IC50 = 32.0 nM 7.5 Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by sc... 24685544
Nuclear receptor ROR-gamma EC50 = 450.0 nM 6.35 Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as... 25017032
Nuclear receptor ROR-gamma EC50 = 450.0 nM 6.35 Inverse agonist activity at human GAL4-fused RORc expressed in HEK293 cells afte... 24685544
Nuclear receptor ROR-gamma EC50 = 453.0 nM 6.34 Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells ass... 25453817
Oxysterols receptor LXR-alpha EC50 = 2300.0 nM 5.64 Inverse agonist activity at human GAL4-fused LXRalpha expressed in HEK293 cells ... 24685544
Oxysterols receptor LXR-alpha EC50 = 2300.0 nM 5.64 Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assesse... 25017032
Nuclear receptor ROR-alpha EC50 = 2400.0 nM 5.62 Inverse agonist activity at human GAL4-fused RORa expressed in HEK293 cells afte... 24685544
Nuclear receptor ROR-alpha EC50 = 2400.0 nM 5.62 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells ass... 25453817
Nuclear receptor ROR-alpha EC50 = 2400.0 nM 5.62 Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells ass... 25017032
Bile acid receptor EC50 = 2400.0 nM 5.62 Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as ... 25017032
Nuclear receptor ROR-beta EC50 = 2500.0 nM 5.6 Inverse agonist activity at human GAL4-fused RORb expressed in HEK293 cells afte... 24685544
Oxysterols receptor LXR-beta EC50 = 2500.0 nM 5.6 Inverse agonist activity at human GAL4-fused LXRbeta expressed in HEK293 cells a... 24685544
Nuclear receptor ROR-beta EC50 = 2500.0 nM 5.6 Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells ass... 25453817
Nuclear receptor ROR-beta EC50 = 2500.0 nM 5.6 Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as... 25017032
Oxysterols receptor LXR-beta EC50 = 2500.0 nM 5.6 Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed... 25017032

Literature References

PubMed DOI Target Context # Activities
25453817 10.1016/j.bmcl.2014.10.037 Unchecked 6
25017032 10.1016/j.bmcl.2014.06.048 Unchecked 6
25453817 10.1016/j.bmcl.2014.10.037 Nuclear receptor ROR-gamma 4
24685544 10.1016/j.bmcl.2014.03.038 Nuclear receptor ROR-gamma 4
25453817 10.1016/j.bmcl.2014.10.037 PBMC 4
25017032 10.1016/j.bmcl.2014.06.048 Nuclear receptor ROR-gamma 3
25017032 10.1016/j.bmcl.2014.06.048 Plasma 2
25017032 10.1016/j.bmcl.2014.06.048 MDCK 2
24685544 10.1016/j.bmcl.2014.03.038 Oxysterols receptor LXR-alpha 2
24685544 10.1016/j.bmcl.2014.03.038 Oxysterols receptor LXR-beta 2
25453817 10.1016/j.bmcl.2014.10.037 Oxysterols receptor LXR-alpha 1
25017032 10.1016/j.bmcl.2014.06.048 Bile acid receptor 1
25017032 10.1016/j.bmcl.2014.06.048 Nuclear receptor ROR-alpha 1
25017032 10.1016/j.bmcl.2014.06.048 No relevant target 1
25453817 10.1016/j.bmcl.2014.10.037 Nuclear receptor subfamily 1 group I member 2 1
25453817 10.1016/j.bmcl.2014.10.037 Oxysterols receptor LXR-beta 1
35033884 10.1016/j.bmc.2022.116614 Nuclear receptor ROR-gamma 1
25453817 10.1016/j.bmcl.2014.10.037 Nuclear receptor ROR-beta 1
25453817 10.1016/j.bmcl.2014.10.037 Nuclear receptor ROR-alpha 1
24685544 10.1016/j.bmcl.2014.03.038 Nuclear receptor ROR-alpha 1

Data from ChEMBL 36 via Core Engine