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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312870
CHEMBL312870
Compound Name TILARGININE
ChEMBL Synonyms TILARGININE
Max Phase 2
Trade Names
Molecular Formula C7H16N4O2

Additional synonyms for CHEMBL312870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=N)NCCCC(N)C(=O)O
Standard InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H ...
Download InChI
Standard InChI Key NTNWOCRCBQPEKQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL312870

Molecule Features

CHEMBL312870 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TILARGININE
The Cochrane Collaboration TILARGININE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL312870. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 1.000
CHEMBL2882 Histamine H2 receptor Cavia porcellus 0.999
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.965
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.791
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.769
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.715
CHEMBL3769 Trypsin I Bos taurus 0.326



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2882 Histamine H2 receptor Cavia porcellus 0.999
CHEMBL4802 Nitric-oxide synthase, endothelial Bos taurus 0.996
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.992
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.986
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.965
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.927
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.861
CHEMBL3048 Nitric-oxide synthase, brain Rattus norvegicus 0.807
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.799
CHEMBL3769 Trypsin I Bos taurus 0.444
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.391
CHEMBL204 Thrombin Homo sapiens 0.302
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.288
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.229
CHEMBL4481 Nitric oxide synthase, inducible Homo sapiens 0.218

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
188.2 188.1273 -3.63 7 111.22 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 5 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.5 14.06 -.08 -3.55 0 13 0.16

Structural Alerts

There are 7 structural alerts for CHEMBL312870. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NTNWOCRCBQPEKQ-UHFFFAOYSA-N
Wikipedia Methylarginine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312870



BindingDB 50030279
IBM Patent System 41BEEFDE56AF13C1C28BE78B28EF1075
Nikkaji J1.039.881I
PubChem 4366
PubChem: Thomson Pharma 14748468
SureChEMBL SCHEMBL7450191

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NTNWOCRCBQPEKQ-UHFFFAOYSA-N spacer
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