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MENADIONE

Compound

Name and Classification

ID: CHEMBL590

Name: MENADIONE

Max Phase:

Approved Learn more

Molecular Formula: C11H8O2

Molecular Weight: 172.18

Molecule Type: Small molecule

Synonyms and Trade Names:

1,4-NAPHTHALENEDIONE, 2-METHYL Menadione MENADIONE MENAPHTHENE MENAPHTHONE

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature PubChem BioAssays WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs SARS-CoV-2 Screening Data United States Adopted Names (USAN) SureChEMBL Patent Bioactivity Data FDA Orange Book Drugs Clinical Candidate Compounds IMI-CARE SARS-CoV-2 Data Fraunhofer Institute HDAC6 screening EU-OPENSCREEN

Alternative Forms

Alternative forms of compound CHEMBL590

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Parent:

CHEMBL590

MENADIONE

Activity Charts

Bioactivity Summary

Explore all related Activities

Total

602

Potency

Activity

IC50

AC50

GI50

Inhibition

MIC

Flu intensity

EC50

Vmax

Hepatotoxicity

Ratio

LogP

Ratio IC50

k cat/Km

Ac50

Other

Assay Summary

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Total

558

F - Functional

B - Binding

A - ADME

P - Physicochemical

T - Toxicity

U - Unassigned

Target Summary

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Total

259

N/A

Enzyme

Membrane receptor

Unclassified protein

Transcription factor

Ion channel

Transporter

Epigenetic regulator

Other cytosolic protein

Other nuclear protein

Secreted protein

Structural protein

Literature

Histogram Settings

Interval Size (1)

Total

102

Journal:

J Med Chem

Eur J Med Chem

Bioorg Med Chem Lett

Bioorg Med Chem

N/A

J Nat Prod

Med Chem Res

Antimicrob Agents Chemother

Chem Res Toxicol

Drug Metab Dispos

Nat Chem Biol

Proc Natl Acad Sci U S A

Toxicol Mech Methods

Mol Pharm

Crop Prot

J Agric Food Chem

Medchemcomm

Mol Pharmacol

ACS Med Chem Lett

RSC Med Chem

Nat Commun

Items with no Year (2)

The table below displays ChEMBL targets which are predicted to interact with MENADIONE (CHEMBL590). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not MENADIONE (CHEMBL590) 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	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	inactive	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	empty	inactive	6

Calculated Properties

Molecular Weight:

172.18

Molecular Weight (Monoisotopic):

172.0524

AlogP:

2.01

#Rotatable Bonds:

Polar Surface Area:

34.14

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

1.89

CX LogD:

1.89

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.60

Np Likeness Score:

1.10

Structural Alerts

Alert Set	Priority	Alerts
Glaxo	8	Alert ID: 79235998 Alert Name: N1 Quinones 1 1 out of 1
PAINS	6	Alert ID: 81293664 Alert Name: quinone_A(370) 1 1 out of 1
MLSMR	3	Alert ID: 81524312 Alert Name: Ketone 1 Alert ID: 83246782 Alert Name: vinyl michael acceptor1 2 Alert ID: 83567323 Alert Name: quinone 3 1 - 3 out of 3