Compound Detail

CHEMBL4638870

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N[C@@H](Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4638870
Phase	Preclinical
Structure Type	MOL
InChI Key	FLZBERKCPNJGFB-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

729.9

MW (Da)

4.72

ALogP

HBA

HBD

92.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thyroid hormone receptor alpha CHEMBL1860	EC50	6.85	6.85	140.0	1
Thyroid hormone receptor beta CHEMBL1947	EC50	6.42	6.42	380.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	4.89	4.89	12900.0	1

Parameter	Value	Units	Species
Cmax	6132.6	nM	Mus musculus
T1/2	8.7	hr	Mus musculus
Tmax	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thyroid hormone receptor alpha	EC50	=	140.0	nM	6.85	Agonist activity at THRalpha (unknown origin) incubated for 14 to 16 hrs by dual...	32356658
Thyroid hormone receptor beta	EC50	=	380.0	nM	6.42	Agonist activity at THRbeta (unknown origin) incubated for 14 to 16 hrs by dual ...	32356658
Peroxisome proliferator-activated receptor gamma	EC50	=	12900.0	nM	4.89	Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK29...	32356658

PubMed	DOI	Target Context	# Activities
32356658	10.1021/acs.jmedchem.9b02150	Peroxisome proliferator-activated receptor gamma	8
32356658	10.1021/acs.jmedchem.9b02150	ADMET	5
32356658	10.1021/acs.jmedchem.9b02150	Thyroid hormone receptor alpha	2
32356658	10.1021/acs.jmedchem.9b02150	Thyroid hormone receptor beta	2

Data from ChEMBL 36 via Core Engine