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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1590674
CHEMBL1590674
Compound Name ACONIAZIDE
ChEMBL Synonyms ACONIAZIDE | ISONICOPHEN
Max Phase 0
Trade Names
Molecular Formula C15H13N3O4

Additional synonyms for CHEMBL1590674 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COc1ccccc1\C=N\NC(=O)c2ccncc2
Standard InChI InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18 ...
Download InChI
Standard InChI Key MDFXJBQEWLCGHP-RQZCQDPDSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1590674

Molecule Features

CHEMBL1590674 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 ACONIAZIDE
The Cochrane Collaboration ACONIAZIDE

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 CHEMBL1590674. 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
CHEMBL1985 Glucagon receptor Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL5514 Huntingtin Homo sapiens 0.997
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.997
CHEMBL4079 G-protein coupled receptor kinase 2 Homo sapiens 0.996
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.994
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.993
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.983
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.909
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.878
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.760
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.755
CHEMBL2392 DNA polymerase beta Homo sapiens 0.692
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.659
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.536
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.308
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.233



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1985 Glucagon receptor Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.999
CHEMBL5514 Huntingtin Homo sapiens 0.999
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.997
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.990
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.986
CHEMBL4426 Phospholipase A2 group 1B Homo sapiens 0.985
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.969
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.954
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.948
CHEMBL2392 DNA polymerase beta Homo sapiens 0.942
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.937
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.899
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.868
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.822
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.679
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.536
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.482
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.433

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
299.3 299.0906 1.31 6 100.88 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.01 3.6 .32 -3.33 2 22 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL1590674. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MDFXJBQEWLCGHP-RQZCQDPDSA-N
PubChem SID: 144205530 SID: 29216368

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1590674



ACToR 13410-86-1
eMolecules 546147
EPA CompTox Dashboard DTXSID8046292
FDA SRS 8OKQ9NS8MO
Mcule MCULE-7733287815
MolPort MolPort-000-444-514
Nikkaji J8.108F
PubChem 6433573
PubChem: Thomson Pharma 15023216
SureChEMBL SCHEMBL635283
ZINC ZINC000000043420

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