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TILARGININE

Compound

Name and Classification

ID: CHEMBL256147

Name: TILARGININE

Max Phase:

Phase 3 Learn more

Molecular Formula: C7H16N4O2

Molecular Weight: 188.23

Molecule Type: Small molecule

Synonyms and Trade Names:

L-NMMA NG-METHYLARGININE NG-MONOMETHYL-L-ARGININE .OMEGA.-N-METHYLARGININE OMEGA-N-METHYLARGININE

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature PubChem BioAssays United States Adopted Names (USAN) Clinical Candidate Compounds IMI-CARE SARS-CoV-2 Data Fraunhofer Institute HDAC6 screening

Alternative Forms

Alternative forms of compound CHEMBL256147

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Parent:

CHEMBL256147

TILARGININE

Alternative Forms:

CHEMBL1256175

TILARGININE ACETATE

CHEMBL1744478

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CHEMBL3217190

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1 - 3 out of 3

Similar Compounds

Compounds similar to CHEMBL256147

Compounds with at least 85% similarity.

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CHEMBL3217190

Similarity: 100.00

CHEMBL1744478

Similarity: 100.00

CHEMBL1331957

Similarity: 100.00

CHEMBL1256175

TILARGININE ACETATE
Similarity: 100.00

1 - 4 out of 5

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL256147 (TILARGININE) and its 3 alternative forms.

Bioactivity Summary

Total

342

IC50

Inhibition

Activity

Potency

AC50

Selectivity

Ratio

Kcat

Kcat/Km

Ratio IC50

CC50

Selectivity ratio

EC50

Ratio Ki

Dose

ED50

Emax

Other

Include data from Alt. Forms

Showing data from CHEMBL256147 (TILARGININE) and its 3 alternative forms.

Assay Summary

Total

329

F - Functional

B - Binding

A - ADME

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL256147 (TILARGININE) and its 3 alternative forms.

Target Summary

Total

Enzyme

N/A

Epigenetic regulator

Transporter

Unclassified protein

Ion channel

Transcription factor

Literature

Histogram Settings

Interval Size (1)

Total

114

Journal:

J Nat Prod

Bioorg Med Chem Lett

J Med Chem

Bioorg Med Chem

Eur J Med Chem

N/A

J Biol Chem

ACS Med Chem Lett

Med Chem Res

Mol Pharmacol

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with TILARGININE (CHEMBL256147). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not TILARGININE (CHEMBL256147) 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	inactive	inactive	both	6
CHEMBL5062	Coagulation factor X	empty	active	active	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	empty	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

188.23

Molecular Weight (Monoisotopic):

188.1273

AlogP:

-1.08

#Rotatable Bonds:

Polar Surface Area:

111.23

Molecular Species:

ZWITTERION

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

2.48

CX Basic pKa:

12.64

CX LogP:

-2.87

CX LogD:

-4.56

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.21

Np Likeness Score:

1.41

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79376151 Alert Name: Aliphatic long chain 1 Alert ID: 79877016 Alert Name: imine 2 Alert ID: 80008261 Alert Name: imine 3 1 - 3 out of 3
MLSMR	3	Alert ID: 82011368 Alert Name: Imine 3 1 Alert ID: 82220808 Alert Name: Long aliphatic chain 2 1 - 2 out of 2