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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1395447
CHEMBL1395447
Compound Name NITROVIN
ChEMBL Synonyms NITROVIN
Max Phase 0
Trade Names
Molecular Formula C14H12N6O6

Additional synonyms for CHEMBL1395447 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NN=C(\C=C\c1oc(cc1)[N+](=O)[O-])\C=C\c2oc(cc2)[N+](=O) ...
Download SMILES
Standard InChI InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19 ...
Download InChI
Standard InChI Key XQCFHQBGMWUEMY-ZPUQHVIOSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1395447

Molecule Features

CHEMBL1395447 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov NITROVIN
The Cochrane Collaboration NITROVIN

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 CHEMBL1395447. 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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL2079849 Serine protease hepsin Homo sapiens 0.999
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.999
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.999
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.996
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.991
CHEMBL3318 Tyrosinase Agaricus bisporus 0.989
CHEMBL4161 Urease Canavalia ensiformis 0.987
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.985
CHEMBL2392 DNA polymerase beta Homo sapiens 0.984
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.984
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.960
CHEMBL5514 Huntingtin Homo sapiens 0.943
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.935
CHEMBL3041 Mu opioid receptor Bos taurus 0.934
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.871
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.840
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.832



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.999
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.998
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.998
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.997
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.995
CHEMBL3318 Tyrosinase Agaricus bisporus 0.984
CHEMBL2392 DNA polymerase beta Homo sapiens 0.983
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.981
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.980
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.980
CHEMBL5514 Huntingtin Homo sapiens 0.979
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.976
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.961
CHEMBL2007628 Tyrosine-protein phosphatase non-receptor type 5 Homo sapiens 0.945
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.936
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.932

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
360.3 360.0818 2.25 7 186.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 12 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.72 1.14 1.14 2 26 0.29

Structural Alerts

There are 13 structural alerts for CHEMBL1395447. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XQCFHQBGMWUEMY-ZPUQHVIOSA-N
PubChem SID: 50125924

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1395447



ACToR 2315-20-0
ChEBI 82516
FDA SRS 4I203628MT
KEGG Ligand C19487
PubChem 6252910
PubChem: Drugs of the Future 87550952
PubChem: Thomson Pharma 14852462
SureChEMBL SCHEMBL17975315 SCHEMBL440144
ZINC ZINC000008767800

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