Detailed information for compound 626304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.354 | Formula: C21H17BrN4O2S
  • H donors: 2 H acceptors: 4 LogP: 4.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)Nc2ccc(cc2)Br)nc2c(c1O)nc1c2cccc1
  • InChi: 1S/C21H17BrN4O2S/c1-2-11-26-20(28)19-18(15-5-3-4-6-16(15)24-19)25-21(26)29-12-17(27)23-14-9-7-13(22)8-10-14/h2-10,28H,1,11-12H2,(H,23,27)
  • InChiKey: PLUPVUMOYYNGAP-UHFFFAOYSA-N  

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
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0523 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0115 0.251 0.251
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1003 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0523 0.0877
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0397 0.0666
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0523 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.0712 0.2259
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0523 1
Mycobacterium ulcerans beta-lactamase 0.0042 0.0523 0.2074
Loa Loa (eye worm) hypothetical protein 0.0042 0.0523 0.0877
Trichomonas vaginalis esterase, putative 0.0042 0.0523 1
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0523 0.0362
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0523 0.0877
Entamoeba histolytica hypothetical protein 0.0115 0.251 1
Brugia malayi Inositol-1 0.0038 0.0397 0.0666
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.6751 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0523 0.0877
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1003 0.1105
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0523 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0523 0.2074
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0523 0.0362
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0523 0.0362
Schistosoma mansoni inositol monophosphatase 0.0038 0.0397 0.126
Schistosoma mansoni inositol monophosphatase 0.0038 0.0397 0.126
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0523 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0712 0.1195
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0397 0.0397
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0139 0.3153 0.5288
Loa Loa (eye worm) hypothetical protein 0.0242 0.5962 1
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0523 0.0362
Onchocerca volvulus 0.0042 0.0523 0.7341
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1003 1
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.3199 0.5366
Brugia malayi beta-lactamase 0.0042 0.0523 0.0877
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0523 1
Leishmania major hypothetical protein, conserved 0.0042 0.0523 0.2074
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1003 0.3181
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1003 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0523 0.0523
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.5962 0.5962
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0115 0.251 0.421
Onchocerca volvulus 0.0042 0.0523 0.7341
Loa Loa (eye worm) hypothetical protein 0.0042 0.0523 0.0877
Entamoeba histolytica hypothetical protein 0.0115 0.251 1
Schistosoma mansoni hypothetical protein 0.0049 0.0712 0.2259
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1003 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0523 0.0362
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0523 1
Toxoplasma gondii ABC1 family protein 0.0042 0.0523 0.2074
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0523 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0523 0.0877
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0523 0.2074
Entamoeba histolytica hypothetical protein 0.0115 0.251 1
Schistosoma mansoni transcription factor LCR-F1 0.0115 0.251 0.7961
Loa Loa (eye worm) hypothetical protein 0.0042 0.0523 0.0877
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1003 0.1003
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0523 0.1658
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0523 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0523 0.0362
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0139 0.3153 0.3153
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.5962 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0523 0.0362
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0523 0.0362
Loa Loa (eye worm) beta-lactamase 0.0042 0.0523 0.0877
Onchocerca volvulus 0.0042 0.0523 0.7341
Brugia malayi beta-lactamase family protein 0.0042 0.0523 0.0877
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1003 0.1682
Schistosoma mansoni lipoxygenase 0.0139 0.3153 1
Schistosoma mansoni lipoxygenase 0.0097 0.2014 0.6387
Brugia malayi MH2 domain containing protein 0.014 0.3199 0.5366
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0523 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0523 0.0877
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1003 0.3181
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1003 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0523 0.0877
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0523 0.0362
Loa Loa (eye worm) inositol-1 0.0038 0.0397 0.0666
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.3199 0.5366
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0397 0.5
Mycobacterium ulcerans hypothetical protein 0.0042 0.0523 0.2074
Mycobacterium leprae Probable lipase LipE 0.0042 0.0523 1
Brugia malayi hypothetical protein 0.0115 0.251 0.421
Brugia malayi beta-lactamase family protein 0.0042 0.0523 0.0877
Brugia malayi hypothetical protein 0.0242 0.5962 1
Schistosoma mansoni hypothetical protein 0.0115 0.251 0.7961
Mycobacterium ulcerans lipase LipD 0.0042 0.0523 0.2074
Mycobacterium tuberculosis Conserved protein 0.0042 0.0523 0.0362
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0523 0.1658
Onchocerca volvulus 0.0049 0.0712 1
Plasmodium falciparum LCCL domain-containing protein 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0115 0.251 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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