Detailed information for compound 414286

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.333 | Formula: C21H16Cl2N2O5S
  • H donors: 2 H acceptors: 5 LogP: 4.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)Cl)C
  • InChi: 1S/C21H16Cl2N2O5S/c1-25(16-7-4-14(22)5-8-16)31(29,30)17-9-2-13(3-10-17)20(26)24-19-11-6-15(23)12-18(19)21(27)28/h2-12H,1H3,(H,24,26)(H,27,28)
  • InChiKey: BBKNJTSGBGXFRT-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
Echinococcus granulosus Excitatory amino acid transporter 0.1993 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.009 1
Schistosoma mansoni ap endonuclease 0.0034 0.0079 0.0079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0082 0.0325 0.0325
Echinococcus multilocularis neutral amino acid transporter A 0.1993 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.1993 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0051 0.0164 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.009 0.009
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.009 0.0011
Mycobacterium ulcerans aldehyde dehydrogenase 0.0051 0.0164 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.0036 0.0036
Echinococcus multilocularis excitatory amino acid transporter 2 0.1993 1 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.009 0.009
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.009 0.009
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.009 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.009 0.1237
Loa Loa (eye worm) hypothetical protein 0.0025 0.0036 0.0036
Onchocerca volvulus 0.0025 0.0036 0.0036
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0051 0.0164 0.0085
Schistosoma mansoni hypothetical protein 0.0141 0.0622 0.0622
Brugia malayi Calcitonin receptor-like protein seb-1 0.013 0.0564 0.0564
Brugia malayi Latrophilin receptor protein 2 0.0041 0.0116 0.0116
Mycobacterium tuberculosis Conserved protein 0.0036 0.009 0.0011
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0051 0.0164 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1993 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.009 0.009
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0041 0.0116 0.0116
Loa Loa (eye worm) excitatory amino acid transporter 0.1993 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1993 1 1
Treponema pallidum glutamate/aspartate transporter 0.0883 0.4381 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0116 0.0116
Entamoeba histolytica hypothetical protein 0.0071 0.0266 1
Schistosoma mansoni hypothetical protein 0.0041 0.0116 0.0116
Echinococcus granulosus sodium:dicarboxylate symporter 0.1993 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0034 0.0079 0.5
Onchocerca volvulus 0.0025 0.0036 0.0036
Echinococcus multilocularis microtubule associated protein 2 0.0574 0.2816 0.2816
Schistosoma mansoni hypothetical protein 0.0141 0.0622 0.0622
Echinococcus granulosus geminin 0.0141 0.0622 0.0622
Schistosoma mansoni hypothetical protein 0.0089 0.0357 0.0357
Mycobacterium ulcerans beta-lactamase 0.0036 0.009 0.1237
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.009 0.1237
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1993 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0033 0.0033
Echinococcus multilocularis excitatory amino acid transporter 2 0.1993 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0883 0.4381 0.4381
Chlamydia trachomatis glutamate symporter 0.1993 1 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.009 0.1237
Echinococcus granulosus intermediate filament protein 0.0025 0.0036 0.0036
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.009 0.0011
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.009 1
Schistosoma mansoni lamin 0.0025 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0036 0.009 0.009
Echinococcus multilocularis lamin dm0 0.0025 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0041 0.0116 0.0116
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1993 1 1
Brugia malayi beta-lactamase family protein 0.0036 0.009 0.009
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.0266 0.0266
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0082 0.0325 0.0325
Brugia malayi beta-lactamase family protein 0.0036 0.009 0.009
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0883 0.4381 0.4381
Echinococcus multilocularis GPCR, family 2 0.0041 0.0116 0.0116
Brugia malayi latrophilin 2 splice variant baaae 0.0089 0.0357 0.0357
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0883 0.4381 0.4381
Loa Loa (eye worm) latrophilin receptor protein 2 0.0041 0.0116 0.0116
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.009 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.009 0.0011
Echinococcus multilocularis lamin 0.0025 0.0036 0.0036
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0082 0.0325 0.0325
Echinococcus granulosus excitatory amino acid transporter 2 0.1993 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.107 0.0998
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0082 0.0325 0.0325
Brugia malayi intermediate filament protein 0.0025 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0071 0.0266 0.0266
Schistosoma mansoni hypothetical protein 0.0041 0.0116 0.0116
Plasmodium vivax hypothetical protein, conserved 0.0036 0.009 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0082 0.0325 0.0325
Schistosoma mansoni aldehyde dehydrogenase 0.0051 0.0164 0.0164
Schistosoma mansoni aldehyde dehydrogenase 0.0051 0.0164 0.0164
Echinococcus multilocularis neutral amino acid transporter A 0.1993 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0116 0.0116
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1993 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.009 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0357 0.0357
Schistosoma mansoni lamin 0.0025 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0036 0.009 0.009
Echinococcus multilocularis geminin 0.0141 0.0622 0.0622
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.009 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.009 0.0011
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.0266 0.0266
Echinococcus granulosus Excitatory amino acid transporter 0.1993 1 1
Treponema pallidum glutamate transporter 0.0883 0.4381 1
Echinococcus granulosus lamin 0.0025 0.0036 0.0036
Entamoeba histolytica hypothetical protein 0.0071 0.0266 1
Echinococcus granulosus lamin dm0 0.0025 0.0036 0.0036
Brugia malayi hypothetical protein 0.0071 0.0266 0.0266
Mycobacterium ulcerans aldehyde dehydrogenase 0.0051 0.0164 1
Entamoeba histolytica hypothetical protein 0.0071 0.0266 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.009 0.009
Mycobacterium ulcerans lipase LipD 0.0036 0.009 0.1237
Echinococcus granulosus excitatory amino acid transporter 3 0.1993 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0041 0.0116 0.0116
Brugia malayi exodeoxyribonuclease III family protein 0.0034 0.0079 0.0079
Mycobacterium ulcerans aldehyde dehydrogenase 0.0051 0.0164 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0082 0.0325 0.0325
Echinococcus granulosus neutral amino acid transporter A 0.1993 1 1
Loa Loa (eye worm) intermediate filament protein 0.0025 0.0036 0.0036
Echinococcus multilocularis neutral amino acid transporter A 0.1993 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.009 1
Schistosoma mansoni intermediate filament proteins 0.0025 0.0036 0.0036
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.009 0.0011
Toxoplasma gondii ABC1 family protein 0.0036 0.009 0.1237
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0051 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.013 0.0564 0.0564
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0041 0.0116 0.0116
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.013 0.0564 0.0564
Loa Loa (eye worm) hypothetical protein 0.0036 0.009 0.009
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.1993 1 1
Entamoeba histolytica hypothetical protein 0.0071 0.0266 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.009 0.009
Echinococcus granulosus microtubule associated protein 2 0.0574 0.2816 0.2816
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0041 0.0116 0.0116
Echinococcus multilocularis musashi 0.0025 0.0036 0.0036
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.009 0.0011
Brugia malayi beta-lactamase 0.0036 0.009 0.009
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.009 0.0011
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0034 0.0079 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0082 0.0325 0.0325
Onchocerca volvulus 0.0036 0.009 0.009
Mycobacterium leprae Probable lipase LipE 0.0036 0.009 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.0036 0.0036
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.009 0.009
Leishmania major hypothetical protein, conserved 0.0036 0.009 0.1237
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0034 0.0079 0.0079
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0034 0.0079 0.0079
Echinococcus granulosus neutral amino acid transporter 0.1993 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.009 0.009
Mycobacterium tuberculosis Conserved protein 0.0036 0.009 0.0011
Echinococcus multilocularis Excitatory amino acid transporter 0.1993 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0051 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0036 0.009 0.009
Onchocerca volvulus 0.0036 0.009 0.009
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.009 0.009
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0883 0.4381 0.4381
Schistosoma mansoni ap endonuclease 0.0034 0.0079 0.0079
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.009 0.0011
Onchocerca volvulus 0.0036 0.009 0.009
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1993 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.009 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0041 0.0116 0.0116
Schistosoma mansoni microtubule-associated protein tau 0.0574 0.2816 0.2816
Echinococcus granulosus excitatory amino acid transporter 2 0.1993 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.0266 0.0266
Echinococcus granulosus GPCR family 2 0.0041 0.0116 0.0116
Loa Loa (eye worm) pigment dispersing factor receptor c 0.013 0.0564 0.0564
Echinococcus multilocularis Excitatory amino acid transporter 0.1993 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0082 0.0325 0.0325
Mycobacterium leprae conserved hypothetical protein 0.0036 0.009 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0082 0.0325 0.0325
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0034 0.0079 0.0079
Trichomonas vaginalis esterase, putative 0.0036 0.009 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 85 % Inhibition of coupled transcription/translation in Staphylococcus aureus at 100 uM ChEMBL. 17027262
MIC (functional) = 16 ug ml-1 Antibacterial activity against Staphylococcus aureus ChEMBL. 17027262

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

1 literature reference was collected for this gene.

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