Detailed information for compound 442422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.102 | Formula: C13H9Br2N3O3S
  • H donors: 3 H acceptors: 3 LogP: 2.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(O)c2c(c1)S(=O)(=O)N=C(N2)Nc1ccccc1Br
  • InChi: 1S/C13H9Br2N3O3S/c14-7-5-10(19)12-11(6-7)22(20,21)18-13(17-12)16-9-4-2-1-3-8(9)15/h1-6,19H,(H2,16,17,18)
  • InChiKey: VNDBWCAKDZRRNY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii exonuclease III APE 0.002 0.0187 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.2811 0.3041
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0187 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1756 0.1599
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2811 0.2674
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1756 0.1599
Echinococcus granulosus single minded 2 0.0047 0.1819 0.1955
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0187 0.5
Brugia malayi RNA binding protein 0.0064 0.2811 0.3335
Echinococcus multilocularis aryl hydrocarbon receptor 0.0138 0.7197 0.7843
Onchocerca volvulus 0.0138 0.7164 0.8078
Loa Loa (eye worm) hypothetical protein 0.0159 0.8428 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0187 0.0222
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0187 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.2811 0.3335
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0187 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0187 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.2811 0.3335
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0187 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2811 0.2674
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0017 0 0.5
Echinococcus multilocularis transfer RNA-Lys 0.0047 0.1819 0.1955
Echinococcus granulosus tar DNA binding protein 0.0064 0.2811 0.3041
Brugia malayi hypothetical protein 0.0159 0.8428 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1756 0.1887
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1756 0.2084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1756 0.1887
Echinococcus granulosus aryl hydrocarbon receptor 0.0138 0.7197 0.7843
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0121 0.618 0.7332
Brugia malayi bHLH-PAS transcription factor 0.0047 0.1819 0.2158
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0017 0.0033 0.0039
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0187 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2811 0.2674
Mycobacterium ulcerans putative regulatory protein 0.0047 0.1819 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.7164 0.85
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0187 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0187 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0187 0.0169
Loa Loa (eye worm) hypothetical protein 0.0122 0.6212 0.7371
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0187 0.0169
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0187 0.5
Mycobacterium leprae Possible regulatory protein 0.0017 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0187 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0187 0.0222
Brugia malayi PAS domain containing protein 0.0064 0.2803 0.3326
Schistosoma mansoni hypothetical protein 0.0172 0.9168 0.9152
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.2811 0.3335
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1756 0.1887
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0187 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 0.2811 0.3335
Loa Loa (eye worm) hypothetical protein 0.0121 0.618 0.7332
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2811 0.2674
Schistosoma mansoni single-minded 0.0064 0.2803 0.2666
Echinococcus multilocularis geminin 0.0172 0.9168 1
Brugia malayi TAR-binding protein 0.0064 0.2811 0.3335
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1756 0.2084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1756 0.1887
Echinococcus granulosus geminin 0.0172 0.9168 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1756 0.1599
Schistosoma mansoni hypothetical protein 0.0172 0.9168 0.9152
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2811 0.2674
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0187 1
Onchocerca volvulus 0.0159 0.8428 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.07 uM Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells ChEMBL. 17524641
IC50 (binding) = 0.07 uM Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells ChEMBL. 17524641

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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