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Compound Detail

CHEMBL393967

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CC(C)CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393967
Phase Preclinical
Structure Type MOL
InChI Key TWKMYSHUTIQTCV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
5.80
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O3
MW 420.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.65

Activity Summary

EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 5.82 5.82 1510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 1510.0 nM 5.82 Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitme... 17587573

Literature References

PubMed DOI Target Context # Activities
17587573 10.1016/j.bmcl.2007.06.017 Oxysterols receptor LXR-beta 1

Data from ChEMBL 36 via Core Engine