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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1082354
CHEMBL1082354
Compound Name TENONITROZOLE
ChEMBL Synonyms Tenonitrozole
Max Phase 0
Trade Names
Molecular Formula C8H5N3O3S2

Additional synonyms for CHEMBL1082354 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cnc(NC(=O)c2cccs2)s1
Standard InChI InChI=1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13 ...
Download InChI
Standard InChI Key ZLOXYEZYWCTXHU-UHFFFAOYSA-N

Molecule Features

CHEMBL1082354 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 6 structural alerts for CHEMBL1082354. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1082354

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 CHEMBL1082354. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.997
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.984
CHEMBL2392 DNA polymerase beta Homo sapiens 0.970
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.954
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.946
CHEMBL5514 Huntingtin Homo sapiens 0.934
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.933
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.910
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.826
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 0.807
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.801
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.799
CHEMBL2564 Metabotropic glutamate receptor 5 Rattus norvegicus 0.703
CHEMBL3568 Nitric-oxide synthase, brain Homo sapiens 0.365
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.345
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL5514 Huntingtin Homo sapiens 0.954
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.903
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.816
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.813
CHEMBL2392 DNA polymerase beta Homo sapiens 0.802
CHEMBL4143 Calpain 2 Sus scrofa 0.784
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.774
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.740
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.708
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.672
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.643
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.639
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.574
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.553
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.498
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.449
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.389

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.3 254.9772 1.58 3 144.29 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.44 3.44 2 16 0.66

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AX - Other agents against amoebiasis and other protozoal diseases
P01AX08 - tenonitrozole

ChemSpider ChemSpider:ZLOXYEZYWCTXHU-UHFFFAOYSA-N
PubChem SID: 144205515 SID: 170466466 SID: 29216349 SID: 50085892
Wikipedia Tenonitrozole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1082354



ACToR 3810-35-3
DSSTox DTXSID5046277
eMolecules 1251771
FDA SRS PBQ7WLE1WP
IBM Patent System A7B6D4568D2F71D0BE24399EF86EDEC3
Mcule MCULE-6457622214
MolPort MolPort-000-808-711
PubChem 19646
PubChem: Thomson Pharma 14774476
SureChEMBL SCHEMBL150446
ZINC ZINC04217523

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