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Compound Detail

CHEMBL3261331

RESMETIROM
💊 Approved Drug
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💊 Approved Drug
CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261331
Name RESMETIROM
Phase Approved
Structure Type MOL
InChI Key FDBYIYFVSAHJLY-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Mgl-3196 Resmetirom Rezdiffra VIA-3196
5
Targets
16
Activities
2
Assay Types
30
PK Parameters
20
Publications
4
Known Names
6
Indications
1
Mechanisms

Molecular Properties

435.2
MW (Da)
2.10
ALogP
8
HBA
2
HBD
146.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2024
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product First in Class
USAN Year 2019

Extended Properties

Molecular Formula C17H12Cl2N6O4
MW 435.23
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Thyroid hormone receptor beta-1 agonist AGONIST Thyroid hormone receptor beta ✓ ✓

Indications

Non-alcoholic Fatty Liver Disease Non-alcoholic Fatty Liver Disease Non-alcoholic Fatty Liver Disease Hyperlipoproteinemia Type II Dyslipidemias Hypercholesterolemia

Activity Summary

EC50 14 meas. best 7.14
IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thyroid hormone receptor beta
CHEMBL1947
 EC50 7.14 6.4867 73.0 6
Unchecked
CHEMBL612545
 EC50 6.75 6.2633 180.0 3
Cytochrome P450 2C8
CHEMBL3721
 IC50 6.05 6.05 900.0 1
Thyroid hormone receptor alpha
CHEMBL1860
 EC50 6.03 5.558 934.0 5
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.66 4.66 22000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 17400.0 ng.hr.mL-1 Rattus norvegicus
AUC 38100.0 ng.hr.mL-1 Rattus norvegicus
AUC 168132.0 ng.hr.mL-1 Mus musculus
AUC 57077.0 ng.hr.mL-1 Mus musculus
AUC 9414.0 ng.hr.mL-1 Rattus norvegicus
AUClast 349501.0 hr.ng/g Mus musculus
CL 2.35 mL.min-1.kg-1 Rattus norvegicus
CL 26.5 mL.min-1.g-1 Homo sapiens
CL 8.6 mL.min-1.g-1 Rattus norvegicus
CL 9.0 mL.min-1.g-1 Mus musculus
Cmax 1.71 ug/hr Rattus norvegicus
Cmax 27709.49 nM Mus musculus
Cmax 13126.39 nM Mus musculus
Cmax 24285.0 ng/g Mus musculus
Cmax 5852.08 nM Rattus norvegicus
Cmax 2226.41 nM Rattus norvegicus
F 45.0 % Rattus norvegicus
Fu 0.006 - Homo sapiens
T1/2 3.4 hr Rattus norvegicus
T1/2 4.08 hr Rattus norvegicus
T1/2 16.7 hr Mus musculus
T1/2 1.317 hr Homo sapiens
T1/2 4.083 hr Rattus norvegicus
T1/2 3.883 hr Mus musculus
T1/2 9.1 hr Mus musculus
T1/2 360.0 hr Mus musculus
T1/2 360.0 hr Rattus norvegicus
T1/2 360.0 hr Canis lupus familiaris
T1/2 111.0 hr Macaca fascicularis
T1/2 193.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thyroid hormone receptor beta EC50 = 73.0 nM 7.14 Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr... 39221768
Thyroid hormone receptor beta EC50 = 167.1 nM 6.78 Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escheri... 35507418
Unchecked EC50 = 180.0 nM 6.75 Agonist activity at recombinant hexa-His-tagged THRbeta LBD (148 to 410 residues... 32768645
Thyroid hormone receptor beta EC50 = 200.0 nM 6.7 Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... -
Thyroid hormone receptor beta EC50 = 210.0 nM 6.68 Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed ... 24712661
Unchecked EC50 = 303.0 nM 6.52 Effect on CPT1A gene expression in human Huh-7 cells measured for 24 hrs 39221768
Cytochrome P450 2C8 IC50 = 900.0 nM 6.05 Inhibition of CYP2C8 in human liver microsomes at 10 uM in presence of NADPH 39221768
Thyroid hormone receptor alpha EC50 = 934.0 nM 6.03 Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 h... 39221768
Thyroid hormone receptor beta EC50 = 990.0 nM 6.0 Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with ... 36799411
Thyroid hormone receptor beta EC50 = 2370.0 nM 5.62 Agonist activity at THR-beta in HEK293T cells incubated for 18 to 24 hrs by EnSp... 39221768
Thyroid hormone receptor alpha EC50 = 2735.0 nM 5.56 Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli B... 35507418
Thyroid hormone receptor alpha EC50 = 2850.0 nM 5.54 Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with... 36799411
Unchecked EC50 = 3000.0 nM 5.52 Agonist activity at recombinant hexa-His-tagged THRalpha LBD (202 to 461 residue... 32768645
Thyroid hormone receptor alpha EC50 = 3740.0 nM 5.43 Agonist activity at recombinant His6-tagged THR-alpha (unknown origin) expressed... 24712661
Thyroid hormone receptor alpha EC50 = 5930.0 nM 5.23 Agonist activity at THR-alpha in HEK293T cells incubated for 18 to 24 hrs by EnS... 39221768
Cytochrome P450 2C9 IC50 = 22000.0 nM 4.66 Inhibition of CYP2C9 (unknown origin) 24712661

Literature References

PubMed DOI Target Context # Activities
36799411 10.1021/acs.jmedchem.2c01669 ADMET 28
39221768 10.1021/acs.jmedchem.4c01029 ADMET 20
39221768 10.1021/acs.jmedchem.4c01029 Rattus norvegicus 19
24712661 10.1021/jm4019299 Rattus norvegicus 15
24712661 10.1021/jm4019299 Homo sapiens 14
- 10.6019/CHEMBL5058564 U2OS 9
35507418 10.1021/acs.jmedchem.2c00144 Unchecked 8
24712661 10.1021/jm4019299 Mus musculus 8
- 10.6019/CHEMBL5058564 HEK-293T 6
- 10.6019/CHEMBL5058564 Fibroblast 6
24712661 10.1021/jm4019299 Oryctolagus cuniculus 5
39221768 10.1021/acs.jmedchem.4c01029 Thyroid hormone receptor alpha 4
39221768 10.1021/acs.jmedchem.4c01029 Thyroid hormone receptor beta 4
- 10.6019/CHEMBL5724696 TERT-RPE1 4
32768645 10.1016/j.bmcl.2020.127465 Unchecked 3
39221768 10.1021/acs.jmedchem.4c01029 Unchecked 3
24712661 10.1021/jm4019299 Plasma 3
24712661 10.1021/jm4019299 Caco-2 3
35507418 10.1021/acs.jmedchem.2c00144 Thyroid hormone receptor alpha 3
24712661 10.1021/jm4019299 Cytochrome P450 3A5 2

Data from ChEMBL 36 via Core Engine