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Compound Detail

CHEMBL233369

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CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233369
Phase Preclinical
Structure Type MOL
InChI Key ODJWHQQYADUVIQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
5.54
ALogP
5
HBA
1
HBD
77.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O4S
MW 488.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.87

Activity Summary

EC50 8 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.19 6.955 65.0 4
THP-1
CHEMBL614245
 EC50 6.17 6.17 680.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.82 5.82 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 65.0 nM 7.19 Agonist activity at human LXRbeta receptor transfected in COS7 cells after 16 hr... 17587573
Oxysterols receptor LXR-beta EC50 = 65.0 nM 7.19 Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter tra... 17416521
Oxysterols receptor LXR-beta EC50 = 190.0 nM 6.72 Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitme... 17587573
Oxysterols receptor LXR-beta EC50 = 190.0 nM 6.72 Agonist activity at LXRbeta LBD by HTRF cofactor peptide recruitment assay 17416521
THP-1 EC50 = 680.0 nM 6.17 Induction of cholesterol efflux in THP1 cells 17587573
THP-1 EC50 = 680.0 nM 6.17 Induction of cholesterol efflux in THP1 cells after 18 hrs 17416521
Oxysterols receptor LXR-alpha EC50 = 1500.0 nM 5.82 Agonist activity at human LXRalpha receptor after 1 hr by HTRF cofactor recruitm... 17587573
Oxysterols receptor LXR-alpha EC50 = 1500.0 nM 5.82 Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay 17416521

Literature References

PubMed DOI Target Context # Activities
17416521 10.1016/j.bmcl.2007.03.076 THP-1 4
17587573 10.1016/j.bmcl.2007.06.017 Oxysterols receptor LXR-beta 3
17587573 10.1016/j.bmcl.2007.06.017 THP-1 3
17587573 10.1016/j.bmcl.2007.06.017 HepG2 2
17416521 10.1016/j.bmcl.2007.03.076 Oxysterols receptor LXR-beta 2
17587573 10.1016/j.bmcl.2007.06.017 Oxysterols receptor LXR-alpha 1
17416521 10.1016/j.bmcl.2007.03.076 Oxysterols receptor LXR-alpha 1
17416521 10.1016/j.bmcl.2007.03.076 HepG2 1

Data from ChEMBL 36 via Core Engine