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Compound Detail

CHEMBL61528

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COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61528
Phase Preclinical
Structure Type MOL
InChI Key ZMEAEUNNMHQAJK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
5.83
ALogP
4
HBA
1
HBD
64.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N2O3
MW 508.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.80

Activity Summary

EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha EC50 = 260.0 nM 6.58 Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver ... 11985463

Literature References

PubMed DOI Target Context # Activities
11985463 10.1021/jm0255116 Oxysterols receptor LXR-alpha 3

Data from ChEMBL 36 via Core Engine