Compound Detail

CHEMBL4086897

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CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4086897
Phase	Preclinical
Structure Type	MOL
InChI Key	TWZNIUKPPRAQCW-FBFQPVLYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.7

MW (Da)

6.53

ALogP

HBA

HBD

40.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxysterols receptor LXR-beta CHEMBL4093	EC50	5.71	5.71	1960.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	EC50	5.18	5.18	6610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxysterols receptor LXR-beta	EC50	=	1960.0	nM	5.71	Activation of GAL4 fused human LXR beta expressed in HEK293 cells after 24 hrs b...	28741954
Oxysterols receptor LXR-alpha	EC50	=	6610.0	nM	5.18	Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs ...	28741954

PubMed	DOI	Target Context	# Activities
28741954	10.1021/acs.jmedchem.7b00091	Unchecked	9
28741954	10.1021/acs.jmedchem.7b00091	Oxysterols receptor LXR-alpha	2
28741954	10.1021/acs.jmedchem.7b00091	Oxysterols receptor LXR-beta	2
28741954	10.1021/acs.jmedchem.7b00091	Peroxisome proliferator-activated receptor gamma	1
28741954	10.1021/acs.jmedchem.7b00091	Nuclear receptor subfamily 1 group I member 2	1

Data from ChEMBL 36 via Core Engine