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Compound Detail

CHEMBL191965

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CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191965
Phase Preclinical
Structure Type MOL
InChI Key OUJQRQRBNRGQTC-PWAHEJKMSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
7.33
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H46O7
MW 614.78
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.97

Activity Summary

EC50 8 meas. best 8.7
IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 8.7 8.35 2.0 4
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 8.7 8.7 2.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 8.7 8.35 2.0 4
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 8.7 8.7 2.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha EC50 = 2.0 nM 8.7 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-beta EC50 = 2.0 nM 8.7 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-alpha EC50 = 2.0 nM 8.7 Effective concentration in recombinant human LXRalpha ligand binding domain in h... 16125384
Oxysterols receptor LXR-beta EC50 = 2.0 nM 8.7 Effective concentration in recombinant human LXRbeta ligand binding domain in ho... 16125384
Oxysterols receptor LXR-alpha IC50 = 2.0 nM 8.7 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay 15911262
Oxysterols receptor LXR-beta IC50 = 2.0 nM 8.7 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay 15911262
Oxysterols receptor LXR-alpha IC50 = 2.0 nM 8.7 Inhibitory concentration in LXRSPA alpha binding assay 16125384
Oxysterols receptor LXR-beta IC50 = 2.0 nM 8.7 Inhibitory concentration in LXRSPA beta binding assay 16125384
Oxysterols receptor LXR-alpha EC50 = 10.0 nM 8.0 Effective concentration against liver X receptor-alpha in HEK293 cell transactiv... 15911262
Oxysterols receptor LXR-beta EC50 = 10.0 nM 8.0 Effective concentration against liver X receptor-beta in HEK293 cell transactiva... 15911262
Oxysterols receptor LXR-alpha EC50 = 10.0 nM 8.0 Effective concentration in transactivation assay using a chimeric LXR construct ... 16125384
Oxysterols receptor LXR-beta EC50 = 10.0 nM 8.0 Effective concentration in transactivation assay using a chimeric LXR construct ... 16125384

Literature References

PubMed DOI Target Context # Activities
15911262 10.1016/j.bmcl.2005.03.100 Oxysterols receptor LXR-alpha 4
15911262 10.1016/j.bmcl.2005.03.100 Oxysterols receptor LXR-beta 4
16125384 10.1016/j.bmcl.2005.06.100 Oxysterols receptor LXR-alpha 4
16125384 10.1016/j.bmcl.2005.06.100 Oxysterols receptor LXR-beta 4

Data from ChEMBL 36 via Core Engine