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Compound Detail

CHEMBL461890

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CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461890
Phase Preclinical
Structure Type MOL
InChI Key CGUCJIOARZYDCJ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
6.02
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.45
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 C24H19ClN2O2
MW 402.88
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

EC50 4 meas. best 6.56
IC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 8.05 7.475 9.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 8.05 7.475 9.0 2
J774.A1
CHEMBL614040
 EC50 6.56 6.56 276.0 1
Liver X receptor
CHEMBL3706564
 EC50 6.1 6.1 800.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.1 6.1 800.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 5.88 5.88 1306.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06667 hr Rattus norvegicus
T1/2 0.35 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 9.0 nM 8.05 Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... 19162487
Oxysterols receptor LXR-alpha IC50 = 9.0 nM 8.05 Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD 19932617
Oxysterols receptor LXR-alpha IC50 = 125.0 nM 6.9 Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... 19162487
Oxysterols receptor LXR-beta IC50 = 125.0 nM 6.9 Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD 19932617
J774.A1 EC50 = 276.0 nM 6.56 Induction of ABCA1 mRNA expression in mouse J774A1 cells 19932617
Oxysterols receptor LXR-beta EC50 = 800.0 nM 6.1 Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 ... 19162487
Liver X receptor EC50 = 800.0 nM 6.1 Agonist activity at human recombinant LXR-LBD by Gal4beta transactivation assay 19932617
Oxysterols receptor LXR-alpha EC50 = 1306.0 nM 5.88 Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7... 19162487

Literature References

PubMed DOI Target Context # Activities
19162487 10.1016/j.bmc.2008.12.048 Oxysterols receptor LXR-beta 3
19162487 10.1016/j.bmc.2008.12.048 Oxysterols receptor LXR-alpha 3
19932617 10.1016/j.bmcl.2009.10.132 Liver microsomes 2
19932617 10.1016/j.bmcl.2009.10.132 J774.A1 2
19932617 10.1016/j.bmcl.2009.10.132 Liver X receptor 2
19932617 10.1016/j.bmcl.2009.10.132 Oxysterols receptor LXR-beta 1
19932617 10.1016/j.bmcl.2009.10.132 Oxysterols receptor LXR-alpha 1

Data from ChEMBL 36 via Core Engine