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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1204113
CHEMBL1204113
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H7BrN4O4

Additional synonyms for CHEMBL1204113 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Br.OC(=N)N\N=C\c1oc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C6H6N4O4.BrH/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13;/h ...
Download InChI
Standard InChI Key MXAKZXXLBFTUNS-DCDCITSCSA-N

Structural Alerts

There are 9 structural alerts for CHEMBL1204113. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1204113

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 CHEMBL1204113. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 1.000
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 1.000
CHEMBL3563 Cruzipain Trypanosoma cruzi 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 1.000
CHEMBL5514 Huntingtin Homo sapiens 0.999
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.999
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.997
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.993
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.993
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.989
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.979
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.949
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.917
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.901



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 1.000
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL5514 Huntingtin Homo sapiens 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.999
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.999
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.999
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.999
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.998
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.998
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.997
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.996
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.990
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.985
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.980
CHEMBL2007628 Tyrosine-protein phosphatase non-receptor type 5 Homo sapiens 0.979

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
198.1 198.0389 0.91 4 127.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.44 .82 .82 1 14 0.29

Compound Cross References

ChemSpider ChemSpider:MXAKZXXLBFTUNS-DCDCITSCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1204113



PubChem 52942987

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