Detailed information for compound 1462418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.388 | Formula: C21H13BrN4O2S2
  • H donors: 0 H acceptors: 5 LogP: 5.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1nn2c(s1)nnc2c1ccc(cc1)S(=O)(=O)c1ccccc1
  • InChi: 1S/C21H13BrN4O2S2/c22-16-10-6-15(7-11-16)20-25-26-19(23-24-21(26)29-20)14-8-12-18(13-9-14)30(27,28)17-4-2-1-3-5-17/h1-13H
  • InChiKey: UPDQNNGACXNRLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0039 0.0757 0.0832
Brugia malayi Matrixin family protein 0.0044 0.0878 0.0886
Onchocerca volvulus 0.0044 0.0878 0.0148
Trichomonas vaginalis ankyrin, putative 0.0007 0.0014 0.0109
Onchocerca volvulus 0.0039 0.0757 0.00000011832
Trichomonas vaginalis serine/threonine-protein kinase ripk4, putative 0.0006 0.000000096949 0.00000074174
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0006 0.000000096949 0.00000074174
Echinococcus granulosus E3 ubiquitin protein ligase mib1 0.0007 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0332 0.7519 0.826
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0063 0.1307 1
Schistosoma mansoni hypothetical protein 0.0039 0.0757 0.0745
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0006 0.000000096949 0.00000074174
Trypanosoma brucei poly(adp-ribose) polymerase 0.0063 0.1307 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0063 0.1307 0.1296
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0063 0.1307 0.1296
Loa Loa (eye worm) hypothetical protein 0.0044 0.0878 0.0965
Echinococcus multilocularis tankyrase 0.0439 0.9986 1
Schistosoma mansoni hypothetical protein 0.0039 0.0757 0.0745
Brugia malayi Hemopexin family protein 0.0062 0.1303 0.1315
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Onchocerca volvulus 0.0062 0.1303 0.0667
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0039 0.0757 0.0745
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0757 0.5791
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0757 0.5791
Entamoeba histolytica hypothetical protein 0.0063 0.1307 0.5
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0007 0.0013 0.0097
Entamoeba histolytica zinc finger protein, putative 0.0063 0.1307 0.5
Brugia malayi hypothetical protein 0.0039 0.0757 0.0764
Brugia malayi Patatin-like phospholipase family protein 0.0007 0.0013 0.0013
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0063 0.1307 0.1309
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0008 0.0051 0.039
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Echinococcus granulosus Ankyrin 0.0007 0.0013 0.0013
Plasmodium falciparum protein kinase, putative 0.0039 0.0757 0.5
Echinococcus granulosus stromal interaction molecule 1 0.0039 0.0757 0.0758
Trichomonas vaginalis protein phosphatase 1 regulatory subunit 12C, putative 0.0007 0.0013 0.0097
Entamoeba histolytica hypothetical protein 0.0063 0.1307 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0009 0.0067 0.051
Loa Loa (eye worm) matrixin family protein 0.0187 0.4188 0.4601
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0007 0.0013 0.0097
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0241 0.5427 0.5435
Echinococcus granulosus tankyrase 0.0439 0.9986 1
Loa Loa (eye worm) tnks protein 0.04 0.9103 1
Brugia malayi Matrixin family protein 0.0044 0.0878 0.0886
Brugia malayi Tnks protein 0.0435 0.9913 1
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Brugia malayi WGR domain containing protein 0.0063 0.1307 0.1318
Echinococcus multilocularis SAM domain containing protein 0.0039 0.0757 0.0758
Loa Loa (eye worm) hypothetical protein 0.0063 0.1307 0.1436
Loa Loa (eye worm) hypothetical protein 0.0044 0.0878 0.0965
Echinococcus granulosus poly ADP ribose polymerase 1 0.0063 0.1307 0.1309
Echinococcus multilocularis liprin alpha 2 0.0039 0.0757 0.0758
Echinococcus granulosus Sterile alpha motif SAM 0.0039 0.0757 0.0758
Schistosoma mansoni lip-related protein (liprin) alpha 0.0039 0.0757 0.0745
Onchocerca volvulus Tankyrase homolog 0.0394 0.8951 1
Brugia malayi WGR domain containing protein 0.0063 0.1307 0.1318
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0063 0.1307 0.1309
Brugia malayi Neurabin protein 1 0.0039 0.0757 0.0764
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Trichomonas vaginalis ankyrin repeat-rich membrane-spanning protein, putative 0.0006 0.000000096949 0.00000074174
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Brugia malayi Matrixin family protein 0.0187 0.4188 0.4225
Schistosoma mansoni hypothetical protein 0.0039 0.0757 0.0745
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0054 0.11 0.111
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0007 0.0013 0.0097
Echinococcus multilocularis stromal interaction molecule 1 0.0039 0.0757 0.0758
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Loa Loa (eye worm) hypothetical protein 0.0039 0.0757 0.0832
Mycobacterium ulcerans hydrolase 0.0054 0.11 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0063 0.1307 1
Echinococcus granulosus liprin alpha 2 0.0039 0.0757 0.0758
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0125 0.2746 0.2737
Echinococcus multilocularis E3 ubiquitin protein ligase mib1 0.0007 0.0013 0.0013
Brugia malayi Liprin-alpha 2 0.0039 0.0757 0.0764
Echinococcus multilocularis liprin beta 1 0.0039 0.0757 0.0758
Loa Loa (eye worm) hypothetical protein 0.0054 0.11 0.1208
Echinococcus granulosus poly adp ribose polymerase 2 0.0063 0.1307 0.1309
Trichomonas vaginalis E3 ubiquitin protein ligase, putative 0.0006 0.000000096949 0.00000074174
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0039 0.0757 0.0832
Trichomonas vaginalis ankyrin, putative 0.0007 0.0013 0.0097
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0063 0.1307 1
Trichomonas vaginalis unc-44 ankyrins, putative 0.0007 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0006 0.000000096949 0.00000074174
Onchocerca volvulus Matrilysin homolog 0.0179 0.3985 0.3939
Loa Loa (eye worm) hypothetical protein 0.0007 0.0014 0.0016
Trichomonas vaginalis ion channel nompc, putative 0.0007 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0007 0.0013 0.0097
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0013 0.0097
Loa Loa (eye worm) matrix metalloproteinase 0.0044 0.0878 0.0965
Echinococcus granulosus SAM domain containing protein 0.0039 0.0757 0.0758
Echinococcus multilocularis Ankyrin 0.0007 0.0014 0.0014
Trichomonas vaginalis ankyrin repeat domain-containing protein, putative 0.0006 0.000000096949 0.00000074174
Brugia malayi Matrixin family protein 0.0044 0.0878 0.0886
Brugia malayi coiled-coil like protein 1 0.0039 0.0757 0.0764
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0039 0.0757 0.0758
Loa Loa (eye worm) hypothetical protein 0.0039 0.0757 0.0832
Loa Loa (eye worm) hypothetical protein 0.0125 0.2746 0.3017
Loa Loa (eye worm) matrixin family protein 0.0098 0.2117 0.2326
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0039 0.0757 0.5791
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Trichomonas vaginalis unc-44 ankyrins, putative 0.0007 0.0013 0.0097
Schistosoma mansoni sarm1 0.0039 0.0757 0.0745
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1307 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0007 0.0014 0.0109
Leishmania major huntingtin interacting protein (HIP), putative 0.0007 0.0013 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0063 0.1307 0.5
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0007 0.0013 0.0097
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0054 0.11 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0006 0.000000096949 0.00000074174
Onchocerca volvulus Matrix metalloproteinase homolog 0.0098 0.2117 0.166
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0039 0.0757 0.0758
Trichomonas vaginalis inversin, putative 0.0006 0.000000096949 0.00000074174
Onchocerca volvulus Matrilysin homolog 0.0044 0.0878 0.0148
Echinococcus granulosus liprin beta 1 0.0039 0.0757 0.0758
Giardia lamblia Kinase, NEK 0.0007 0.0013 0.5
Trichomonas vaginalis ankyrin, putative 0.0006 0.000000096949 0.00000074174
Loa Loa (eye worm) hypothetical protein 0.0039 0.0757 0.0832
Trichomonas vaginalis tankyrase, putative 0.0006 0.000000096949 0.00000074174
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0007 0.0013 0.0097
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0063 0.1307 0.1309
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0757 0.5791
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0008 0.0052 0.0401
Plasmodium vivax tyrosine kinase-like protein, putative 0.0039 0.0757 0.5
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0039 0.0757 0.0764
Trichomonas vaginalis ion channel nompc, putative 0.0006 0.000000096949 0.00000074174
Loa Loa (eye worm) hypothetical protein 0.0039 0.0757 0.0832
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0063 0.1307 0.1436
Brugia malayi Matrixin family protein 0.0044 0.0878 0.0886
Schistosoma mansoni hypothetical protein 0.0039 0.0757 0.0745
Schistosoma mansoni hypothetical protein 0.0062 0.1303 0.1292
Entamoeba histolytica hypothetical protein 0.0063 0.1307 0.5
Brugia malayi hypothetical protein 0.0039 0.0757 0.0764
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0006 0.000000096949 0.00000074174
Giardia lamblia Kinase, NEK 0.0007 0.0013 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0054 0.11 0.5
Trichomonas vaginalis ion channel nompc, putative 0.0006 0.000000096949 0.00000074174
Entamoeba histolytica hypothetical protein 0.0063 0.1307 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0757 0.5791
Plasmodium falciparum tyrosine kinase-like protein 0.0039 0.0757 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0241 0.5427 0.5435

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 512 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 25922 after18 to 20 hrs by broth dilution method ChEMBL. 21036422
MIC (functional) = 1024 ug ml-1 Antimicrobial activity against Candida albicans ATCC 90028 after 48 hrs by broth dilution method ChEMBL. 21036422

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

Bibliographic References

No literature references available for this target.

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