Compound Detail

CHEMBL5268293

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Cn1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5268293
Phase	Preclinical
Structure Type	MOL
InChI Key	FIKDVPCAFAQZPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.2

MW (Da)

1.74

ALogP

HBA

HBD

118.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thyroid hormone receptor beta CHEMBL1947	EC50	6.7	6.7	200.0	1
Thyroid hormone receptor alpha CHEMBL1860	EC50	6.13	6.13	740.0	1

Parameter	Value	Units	Species
AUC	25981.0	ng.hr.mL-1	Mus musculus
CL	11.4	mL.min-1.g-1	Homo sapiens
CL	10.2	mL.min-1.g-1	Rattus norvegicus
CL	3.0	mL.min-1.g-1	Mus musculus
Cmax	5055.68	nM	Mus musculus
T1/2	7.0	hr	Mus musculus
T1/2	3.067	hr	Homo sapiens
T1/2	3.433	hr	Rattus norvegicus
T1/2	11.55	hr	Mus musculus
Tmax	3.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thyroid hormone receptor beta	EC50	=	200.0	nM	6.7	Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with ...	36799411
Thyroid hormone receptor alpha	EC50	=	740.0	nM	6.13	Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with...	36799411

PubMed	DOI	Target Context	# Activities
36799411	10.1021/acs.jmedchem.2c01669	ADMET	11
36799411	10.1021/acs.jmedchem.2c01669	Thyroid hormone receptor alpha	1
36799411	10.1021/acs.jmedchem.2c01669	Thyroid hormone receptor beta	1
36799411	10.1021/acs.jmedchem.2c01669	Unchecked	1

Data from ChEMBL 36 via Core Engine