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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1408862
CHEMBL1408862
Compound Name BRONOPOL
ChEMBL Synonyms BRONOPOL
Max Phase 0
Trade Names
Molecular Formula C3H6BrNO4

Additional synonyms for CHEMBL1408862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(Br)(CO)[N+](=O)[O-]
Standard InChI InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
Standard InChI Key LVDKZNITIUWNER-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1408862

Molecule Features

CHEMBL1408862 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 BRONOPOL
The Cochrane Collaboration BRONOPOL

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 CHEMBL1408862. 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
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.789
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.343
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.272
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.252
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.229
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.218
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.218



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.511
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.253

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
200 198.948 -0.66 3 83.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.02 - 1.15 1.15 0 9 0.27

Structural Alerts

There are 12 structural alerts for CHEMBL1408862. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LVDKZNITIUWNER-UHFFFAOYSA-N
PubChem SID: 144205632 SID: 144210446 SID: 225144251 SID: 26757474

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1408862



ACToR 52-51-7 133248-96-1
ChEBI 31306
ChemicalBook CB8375786
DrugBank DB13960
eMolecules 480893
EPA CompTox Dashboard DTXSID8024652
FDA SRS 6PU1E16C9W
IBM Patent System 4382197F92D9F444F29A3B633DB790F8
KEGG Ligand C13034
Mcule MCULE-8711651659
MolPort MolPort-002-497-774
NMRShiftDB 20200164
PubChem 2450
PubChem: Thomson Pharma 14794268
SureChEMBL SCHEMBL23260
ZINC ZINC000001088216

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