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Compound Detail

CHEMBL365544

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CC1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365544
Phase Preclinical
Structure Type MOL
InChI Key ASTLYMNMTDERKI-IMUKZWIGSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

529.7
MW (Da)
6.46
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43NO4
MW 529.72
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.93

Activity Summary

EC50 4 meas. best 9.0
IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 9.0 9.0 1.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 9.0 9.0 1.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 9.0 9.0 1.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 9.0 9.0 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha EC50 = 1.0 nM 9.0 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-beta EC50 = 1.0 nM 9.0 Effective concentration for cofactor association with recombinant liver X recept... 15911262
Oxysterols receptor LXR-alpha EC50 = 1.0 nM 9.0 Effective concentration in recombinant human LXRalpha ligand binding domain in h... 16125384
Oxysterols receptor LXR-beta EC50 = 1.0 nM 9.0 Effective concentration in recombinant human LXRbeta ligand binding domain in ho... 16125384
Oxysterols receptor LXR-alpha IC50 = 1.0 nM 9.0 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay 15911262
Oxysterols receptor LXR-beta IC50 = 1.0 nM 9.0 Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay 15911262
Oxysterols receptor LXR-alpha IC50 = 1.0 nM 9.0 Inhibitory concentration in LXRSPA alpha binding assay 16125384
Oxysterols receptor LXR-beta IC50 = 1.0 nM 9.0 Inhibitory concentration in LXRSPA beta binding assay 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