Compound Detail

CHEMBL4591419

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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4591419
Phase	Preclinical
Structure Type	MOL
InChI Key	VZLWLZNMMRMHRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.4

MW (Da)

7.63

ALogP

HBA

HBD

81.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bile acid receptor CHEMBL2047	EC50	6.52	6.48	300.0	2

Parameter	Value	Units	Species
CL	32.0	mL.min-1.g-1	Mus musculus
T1/2	1.2	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bile acid receptor	EC50	=	300.0	nM	6.52	Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expres...	30996771
Bile acid receptor	EC50	=	360.0	nM	6.44	Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substra...	37413879

PubMed	DOI	Target Context	# Activities
30996771	10.1021/acsmedchemlett.8b00423	Mus musculus	16
30996771	10.1021/acsmedchemlett.8b00423	Bile acid receptor	4
30996771	10.1021/acsmedchemlett.8b00423	ADMET	3
37413879	10.1016/j.ejmech.2023.115614	Bile acid receptor	2
30996771	10.1021/acsmedchemlett.8b00423	No relevant target	1
30996771	10.1021/acsmedchemlett.8b00423	Oxysterols receptor LXR-alpha	1
30996771	10.1021/acsmedchemlett.8b00423	Oxysterols receptor LXR-beta	1
30996771	10.1021/acsmedchemlett.8b00423	Peroxisome proliferator-activated receptor gamma	1
30996771	10.1021/acsmedchemlett.8b00423	G-protein coupled bile acid receptor 1	1

Data from ChEMBL 36 via Core Engine