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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31891
CHEMBL31891
Compound Name BRODIMOPRIM
ChEMBL Synonyms BRODIMOPRIM
Max Phase 0
Trade Names
Molecular Formula C13H15BrN4O2

Additional synonyms for CHEMBL31891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Standard InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17 ...
Download InChI
Standard InChI Key BFCRRLMMHNLSCP-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL31891

Molecule Features

CHEMBL31891 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 BRODIMOPRIM
The Cochrane Collaboration BRODIMOPRIM

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 CHEMBL31891. 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
CHEMBL2425 Dihydrofolate reductase Toxoplasma gondii 1.000
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 1.000
CHEMBL1939 Dihydrofolate reductase Plasmodium falciparum K1 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 1.000
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 1.000
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 1.000
CHEMBL5457 Dihydrofolate reductase Mycobacterium avium 1.000
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 1.000
CHEMBL5441 Dihydrofolate reductase Escherichia coli 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL202 Dihydrofolate reductase Homo sapiens 1.000
CHEMBL2329 Dihydrofolate reductase Candida albicans 1.000
CHEMBL2363 Dihydrofolate reductase Rattus norvegicus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2363 Dihydrofolate reductase Rattus norvegicus 1.000
CHEMBL2425 Dihydrofolate reductase Toxoplasma gondii 1.000
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 1.000
CHEMBL2329 Dihydrofolate reductase Candida albicans 1.000
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 1.000
CHEMBL1939 Dihydrofolate reductase Plasmodium falciparum K1 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 1.000
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 1.000
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 1.000
CHEMBL5457 Dihydrofolate reductase Mycobacterium avium 1.000
CHEMBL5441 Dihydrofolate reductase Escherichia coli 1.000
CHEMBL202 Dihydrofolate reductase Homo sapiens 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL1809 Dihydrofolate reductase Escherichia coli K-12 1.000
CHEMBL4983 Transketolase Homo sapiens 0.479
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
339.2 338.0378 2.01 4 96.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.85 2.29 2.18 2 20 0.88

Structural Alerts

There are 3 structural alerts for CHEMBL31891. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01E - SULFONAMIDES AND TRIMETHOPRIM
J01EA - Trimethoprim and derivatives
J01EA02 - brodimoprim

ChemSpider ChemSpider:BFCRRLMMHNLSCP-UHFFFAOYSA-N
Wikipedia Brodimoprim

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31891



ACToR 56518-41-3
BindingDB 50027970
ChEBI 131726
DrugCentral 398
EPA CompTox Dashboard DTXSID20205070
FDA SRS V1YC7T6LLI
IBM Patent System 142B955BDCFB11CC593AF43E5957D736
Nikkaji J12.610A
PubChem 68760
PubChem: Drugs of the Future 12013020
PubChem: Thomson Pharma 14875616
SureChEMBL SCHEMBL49613
ZINC ZINC000000005824

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