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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL93385
CHEMBL93385
Compound Name AMOSCANATE
ChEMBL Synonyms Amoscanate
Max Phase 0
Trade Names
Molecular Formula C13H9N3O2S

Additional synonyms for CHEMBL93385 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1
Standard InChI InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10( ...
Download InChI
Standard InChI Key DKVNAGXPRSYHLB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL93385

Molecule Features

CHEMBL93385 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 AMOSCANATE
The Cochrane Collaboration AMOSCANATE

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 CHEMBL93385. 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
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.999
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.999
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.999
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.996
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.993
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.990
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.988
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.978
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.960
CHEMBL5774 Monoglyceride lipase Mus musculus 0.954
CHEMBL2498 PI3-kinase p110-alpha subunit Bos taurus 0.928
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.859
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.818
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.797
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.776
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.725
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.693
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.642
CHEMBL3041 Mu opioid receptor Bos taurus 0.549
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.507



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.998
CHEMBL6152 Alpha-synuclein Homo sapiens 0.998
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.996
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.986
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.974
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.954
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.815
CHEMBL5774 Monoglyceride lipase Mus musculus 0.762
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.747
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.739
CHEMBL5514 Huntingtin Homo sapiens 0.725
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.700
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.684
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.666
CHEMBL4161 Urease Canavalia ensiformis 0.640
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.611
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.607
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.543

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.3 271.0415 4.03 4 102.3 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.59 4.59 2 19 0.39

Structural Alerts

There are 13 structural alerts for CHEMBL93385. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DKVNAGXPRSYHLB-UHFFFAOYSA-N
Wikipedia Amoscanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL93385



ACToR 26328-53-0
ChEBI 38944
DrugCentral 189
EPA CompTox Dashboard DTXSID90180946
FDA SRS X0MK46CVRB
IBM Patent System E3D80D7F06225E6F6ACD352B8A5A985F
PubChem 33488
PubChem: Drugs of the Future 22395258
PubChem: Thomson Pharma 15466771
SureChEMBL SCHEMBL159478
ZINC ZINC000004214843

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