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LEVOTHYROXINE

Compound

Name and Classification

ID: CHEMBL1624

Name: LEVOTHYROXINE

Max Phase:

Approved Learn more

First Approval: 2000

Molecular Formula: C15H11I4NO4

Molecular Weight: 776.87

Molecule Type: Small molecule

Synonyms and Trade Names:

LEVOTHYROXIN LEVOTHYROXINE L-THYROXINE NSC-36397 SYNTHETIC LEVOTHYROXINE

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature TP-search Transporter Database PubChem BioAssays SARS-CoV-2 Screening Data Clinical Candidate Compounds IMI-CARE SARS-CoV-2 Data CO-ADD Antimicrobial Screening Fraunhofer Institute HDAC6 screening Karolinska Institute dNTPase SAMHD1 screening

Alternative Forms

Alternative forms of compound CHEMBL1624

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Parent:

CHEMBL1624

LEVOTHYROXINE

Alternative Forms:

CHEMBL3989492

THYROXINE I 125

CHEMBL3989736

THYROXINE I 131

CHEMBL2103741

LEVOTHYROXINE SODIUM

1 - 3 out of 3

Similar Compounds

Compounds similar to CHEMBL1624

Compounds with at least 85% similarity.

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CHEMBL3989736

THYROXINE I 131
Similarity: 100.00

CHEMBL3989492

THYROXINE I 125
Similarity: 100.00

CHEMBL3545058

DEXTROTHYROXINE SODIUM
Similarity: 100.00

CHEMBL2103741

LEVOTHYROXINE SODIUM
Similarity: 100.00

1 - 4 out of 8

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL1624 (LEVOTHYROXINE) and its 3 alternative forms.

Bioactivity Summary

Total

285

AC50

Activity

Potency

Inhibition

IC50

EC50

Ac50

Drug uptake

Drug metabolism

Hepatotoxicity

Binding affinity

Efficacy

Hepatotoxicity (acute)

Hepatotoxicity (moderate)

Ratio

Vmax

Binding energy

Other

Include data from Alt. Forms

Showing data from CHEMBL1624 (LEVOTHYROXINE) and its 3 alternative forms.

Assay Summary

Total

275

F - Functional

B - Binding

A - ADME

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL1624 (LEVOTHYROXINE) and its 3 alternative forms.

Target Summary

Total

137

Membrane receptor

Transporter

Enzyme

N/A

Transcription factor

Ion channel

Epigenetic regulator

Secreted protein

Unclassified protein

Other nuclear protein

Structural protein

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

N/A

J Biol Chem

Endocrinology

Bioorg Med Chem Lett

Drug Metab Dispos

Bioorg Med Chem

Biochem Biophys Res Commun

Annu Rev Pharmacol Toxicol

FEBS Lett

Gastroenterology

J Pharmacol Exp Ther

Clin Pharmacol Ther

Mol Endocrinol

Gastroenterol Clin Biol

Proc Natl Acad Sci U S A

Chem Res Toxicol

PLoS Comput Biol

Drug Discov Today

Eur J Med Chem

Nat Commun

iScience

Items with no Year (2)

The table below displays ChEMBL targets which are predicted to interact with LEVOTHYROXINE (CHEMBL1624). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not LEVOTHYROXINE (CHEMBL1624) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

Target	Target Pref. Name	Confidence 70%	Confidence 80%	Confidence 90%	Activity Threshold
CHEMBL2902	Dihydrofolate reductase	inactive	inactive	inactive	6
CHEMBL2725	Beta-lactamase	empty	both	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	empty	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	inactive	inactive	6

Calculated Properties

Molecular Weight:

776.87

Molecular Weight (Monoisotopic):

776.6867

AlogP:

4.56

#Rotatable Bonds:

Polar Surface Area:

92.78

Molecular Species:

ZWITTERION

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

0.27

CX Basic pKa:

9.43

CX LogP:

3.73

CX LogD:

3.44

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.39

Np Likeness Score:

0.60

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81107008 Alert Name: gte_3_iodine 1 1 out of 1
Dundee	4	Alert ID: 80055856 Alert Name: iodine 1 1 out of 1
MLSMR	3	Alert ID: 81386791 Alert Name: unacceptable atoms 1 1 out of 1