ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267473
CHEMBL267473
Compound Name DAZOXIBEN
ChEMBL Synonyms UK-37248 | DAZOXIBEN HYDROCHLORIDE | UK-37,248-01 | DAZOXIBEN
Max Phase 0
Trade Names
Molecular Formula C12H12N2O3

Additional synonyms for CHEMBL267473 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(OCCn2ccnc2)cc1
Standard InChI InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5 ...
Download InChI
Standard InChI Key XQGZSYKGWHUSDH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL267473

Molecule Features

CHEMBL267473 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 DAZOXIBEN
The Cochrane Collaboration DAZOXIBEN

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 CHEMBL267473. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.999
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.985
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.977
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.873
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.269
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.211



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.998
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.998
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.985
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.977
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.934
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 0.765
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.314

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
232.2 232.0848 1.19 5 64.35 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.41 6.71 1.28 -1.43 2 17 0.84

Structural Alerts

There are no structural alerts for CHEMBL267473

Compound Cross References

ChemSpider ChemSpider:XQGZSYKGWHUSDH-UHFFFAOYSA-N
PubChem SID: 50104198
Wikipedia Dazoxiben

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267473



ACToR 103735-00-8 78218-09-4
BindingDB 7962
Brenda 118644 56984
DrugBank DB03052
eMolecules 36554066
EPA CompTox Dashboard DTXSID9045639
FDA SRS 09ZFC7974Q
Guide to Pharmacology 5175
IBM Patent System C0CDDB5A2BDA9F549165BFD2A0FEF986
Mcule MCULE-3152268341
MolPort MolPort-002-539-775
Nikkaji J32.867G
PubChem 53001
PubChem: Thomson Pharma 16885502
SureChEMBL SCHEMBL11554
ZINC ZINC000169365016

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