ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105270
CHEMBL2105270
Compound Name PARAXAZONE
ChEMBL Synonyms PARAXAZONE
Max Phase 0
Trade Names
Molecular Formula C10H10N2O3

Additional synonyms for CHEMBL2105270 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)CN1C(=O)COc2ccccc12
Standard InChI InChI=1S/C10H10N2O3/c11-9(13)5-12-7-3-1-2-4-8(7)15-6-10(12)1 ...
Download InChI
Standard InChI Key ZHDATZMWGSUDMP-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105270

Molecule Features

CHEMBL2105270 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 PARAXAZONE
The Cochrane Collaboration PARAXAZONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105270. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.966
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.908
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.881
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.823
CHEMBL2392 DNA polymerase beta Homo sapiens 0.813
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.643
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.602
CHEMBL5514 Huntingtin Homo sapiens 0.500
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.451
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.435
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.375
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.353
CHEMBL3764 Urotensin II receptor Homo sapiens 0.239
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.229
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.215
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.960
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.879
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.865
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.723
CHEMBL2392 DNA polymerase beta Homo sapiens 0.515
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.463
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.461
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.413
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.397
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.299
CHEMBL5514 Huntingtin Homo sapiens 0.253

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
206.2 206.0691 -0.1 2 72.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.28 1.01 1.01 1 15 0.73

Structural Alerts

There are no structural alerts for CHEMBL2105270

Compound Cross References

ChemSpider ChemSpider:ZHDATZMWGSUDMP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105270



ACToR 26513-79-1
EPA CompTox Dashboard DTXSID10181096
FDA SRS 2H6ON8WA7L
IBM Patent System 2BE7E1510E608DA1DC96A786E5F2F0A2
Mcule MCULE-9202347561
MolPort MolPort-008-834-236
Nikkaji J10.440J
PubChem 3047812
PubChem: Thomson Pharma 15092395
SureChEMBL SCHEMBL2108049
ZINC ZINC000004217241

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