Detailed information for compound 413327

Basic information

Technical information
  • TDR Targets ID: 413327
  • Name: (2Z)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2 E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino propanoyl]amino]ethyldisulfanyl]ethyl]-2-hydr oxyiminopropanamide
  • MW: 664.387 | Formula: C22H24Br2N4O6S2
  • H donors: 6 H acceptors: 6 LogP: 4.78 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: ON=C(C(=O)NCCSSCCNC(=O)/C(=N\O)/Cc1ccc(c(c1)Br)O)Cc1ccc(c(c1)Br)O
  • InChi: 1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17-,28-18+
  • InChiKey: LMAFSGDNHVBIHU-HJVIKEODSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2Z)-3-(3-bromo-4-hydroxy-phenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyimino-propanamide
  • (2Z)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-1-oxopropyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
  • (2Z)-3-(3-bromo-4-hydroxy-phenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxy-phenyl)-2-hydroximino-propanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroximino-propionamide

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) MH2 domain-containing protein 0.0125 0.0216 0.3681
Echinococcus granulosus disco interacting protein 2 0.0047 0.0056 0.0855
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0107 0.0511
Schistosoma mansoni histone deacetylase hda2 0.0268 0.0507 0.9196
Echinococcus multilocularis cpg binding protein 0.004 0.0044 0.0179
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0021 0.021
Toxoplasma gondii histone deacetylase HDAC4 0.0124 0.0214 0.3786
Loa Loa (eye worm) histone deacetylase 11 0.0124 0.0214 0.3653
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0021 0.021
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.055 1
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.055 1
Schistosoma mansoni histone deacetylase hda2 0.0124 0.0214 0.3786
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0055 0.0074 0.119
Brugia malayi histone deacetylase 11 0.0124 0.0214 0.3898
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0055 0.0074 0.119
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4872 0.9887 1
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0055 0.0074 0.119
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 0.055 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0055 0.0074 0.119
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0055 0.0074 0.1349
Brugia malayi hypothetical protein 0.0029 0.0021 0.0386
Schistosoma mansoni cpg binding protein 0.004 0.0044 0.0626
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.0168 0.0834
Loa Loa (eye worm) histone deacetylase 3 0.0289 0.055 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0168 0.2919
Plasmodium falciparum histone deacetylase 1 0.0289 0.055 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0168 0.2919
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0055 0.0074 0.1001
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0062 0.0088 0.1271
Brugia malayi MH2 domain containing protein 0.0125 0.0216 0.3925
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0055 0.0074 0.119
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0021 0.021
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.055 1
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0062 0.0088 0.1271
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0055 0.0074 0.1001
Schistosoma mansoni histone deacetylase 0.0289 0.055 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0107 0.0033
Loa Loa (eye worm) hypothetical protein 0.0144 0.0254 0.4393
Entamoeba histolytica hypothetical protein 0.0042 0.0047 0.0694
Entamoeba histolytica hypothetical protein 0.0042 0.0047 0.0694
Trypanosoma brucei histone deacetylase 4 0.026 0.0492 0.8915
Toxoplasma gondii histone deacetylase HDAC3 0.0289 0.055 1
Echinococcus granulosus histone deacetylase 1 0.0289 0.055 1
Schistosoma mansoni hypothetical protein 0.0199 0.0367 0.6607
Schistosoma mansoni cpg binding protein 0.004 0.0044 0.0626
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0047 0.0694
Onchocerca volvulus Histone deacetylase 10 homolog 0.0124 0.0214 1
Echinococcus multilocularis geminin 0.0199 0.0367 0.1887
Leishmania major udp-glc 4-epimerase, putative 0.006 0.0084 0.1371
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0107 0.179
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0216 0.3681
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0062 0.0088 0.0299
Schistosoma mansoni histone deacetylase 1 2 3 0.0124 0.0214 0.3786
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0953 0.1902 1
Loa Loa (eye worm) histone deacetylase 7A 0.026 0.0492 0.8892
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0142 0.025 0.0177
Echinococcus multilocularis UDP glucose 4 epimerase 0.0062 0.0088 0.0415
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0062 0.0088 0.0299
Echinococcus multilocularis histone deacetylase 3 0.0289 0.055 0.2856
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0102 0.0169 0.2953
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0107 0.179
Trypanosoma brucei beta lactamase 0.0142 0.025 0.4437
Trypanosoma cruzi histone deacetylase, putative 0.026 0.0492 0.8892
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0062 0.0088 0.1454
Plasmodium vivax histone deacetylase 2, putative 0.026 0.0492 0.8915
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0107 0.0033
Brugia malayi histone deacetylase 1 (HD1) 0.0289 0.055 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 0.055 1
Brugia malayi Disco-interacting protein 2 homolog 0.0047 0.0056 0.1019
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.055 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 0.055 1
Brugia malayi hypothetical protein 0.0042 0.0047 0.0862
Plasmodium vivax histone deacetylase, putative 0.026 0.0492 0.8915
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0295 0.0562 0.0491
Loa Loa (eye worm) hypothetical protein 0.0124 0.0214 0.3653
Echinococcus multilocularis histone deacetylase 0.026 0.0492 0.2546
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0055 0.0074 0.119
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0107 0.0033
Echinococcus multilocularis histone deacetylase 6 0.026 0.0492 0.2546
Echinococcus granulosus histone deacetylase 3 0.0289 0.055 1
Brugia malayi CXXC zinc finger family protein 0.004 0.0044 0.0795
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0107 0.179
Entamoeba histolytica histone deacetylase, putative 0.0289 0.055 1
Entamoeba histolytica hypothetical protein 0.0042 0.0047 0.0694
Brugia malayi Histone deacetylase 1 0.0289 0.055 1
Schistosoma mansoni hypothetical protein 0.0042 0.0047 0.0694
Echinococcus multilocularis disco interacting protein 2 0.0047 0.0056 0.0244
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0021 0.021
Leishmania major histone deacetylase, putative 0.0289 0.055 1
Echinococcus granulosus histone deacetylase 6 0.0268 0.0507 0.9196
Leishmania major hypothetical protein, conserved 0.0029 0.0021 0.021
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0142 0.025 0.0179
Echinococcus granulosus histone deacetylase 0.026 0.0492 0.8915
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0047 0.0694
Plasmodium vivax histone deacetylase, putative 0.0124 0.0214 0.3786
Onchocerca volvulus 0.0047 0.0056 0.0723
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.055 1
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0021 0.021
Brugia malayi Histone deacetylase family protein 0.026 0.0492 0.8934
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0047 0.0056 0.0855
Plasmodium falciparum histone deacetylase 2 0.026 0.0492 0.8915
Schistosoma mansoni histone deacetylase 4 5 0.026 0.0492 0.8915
Echinococcus granulosus histone deacetylase 6 0.026 0.0492 0.8915
Echinococcus multilocularis histone deacetylase 1 0.0289 0.055 0.2856
Trypanosoma cruzi histone deacetylase 1, putative 0.0289 0.055 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0289 0.055 1
Leishmania major histone deacetylase, putative 0.026 0.0492 0.8915
Echinococcus multilocularis histone deacetylase 7 0.026 0.0492 0.2546
Brugia malayi Histone deacetylase family protein 0.026 0.0492 0.8934
Trypanosoma cruzi histone deacetylase, putative 0.0124 0.0214 0.3653
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0101 0.0168 0.3046
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0055 0.0074 0.1001
Trypanosoma brucei histone deacetylase 3 0.026 0.0492 0.8915
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4928 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0107 0.179
Trypanosoma brucei histone deacetylase 2 0.0124 0.0214 0.3786
Leishmania major histone deacetylase, putative 0.0289 0.055 1
Schistosoma mansoni histone deacetylase 4 5 0.026 0.0492 0.8915
Echinococcus multilocularis histone deacetylase 6 0.0268 0.0507 0.2626
Trichomonas vaginalis histone deacetylase, putative 0.0289 0.055 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0055 0.0074 0.034
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0062 0.0088 0.0299
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.0168 0.2919
Schistosoma mansoni hypothetical protein 0.0199 0.0367 0.6607
Mycobacterium ulcerans lipoprotein LpqF 0.0142 0.025 0.0177
Leishmania major histone deacetylase, putative 0.026 0.0492 0.8915
Toxoplasma gondii UDP-glucose 4-epimerase 0.0062 0.0088 0.1454
Toxoplasma gondii histone deacetylase HDAC1 0.026 0.0492 0.8915
Echinococcus granulosus geminin 0.0199 0.0367 0.6607
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0055 0.0074 0.119
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0295 0.0562 0.0497
Schistosoma mansoni cpg binding protein 0.004 0.0044 0.0626
Schistosoma mansoni histone deacetylase 0.0289 0.055 1
Giardia lamblia Histone deacetylase 0.0289 0.055 1
Trypanosoma brucei histone deacetylase 1 0.0289 0.055 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0107 0.179
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0024 0.0051
Brugia malayi Cytochrome P450 family protein 0.0031 0.0024 0.0435
Loa Loa (eye worm) hypothetical protein 0.0047 0.0056 0.0658
Trypanosoma brucei UDP-galactose 4-epimerase 0.006 0.0084 0.1371
Brugia malayi UDP galactose 4'-epimerase 0.0062 0.0088 0.1608
Echinococcus multilocularis histone deacetylase 6 0.026 0.0492 0.2546
Loa Loa (eye worm) histone deacetylase 0.026 0.0492 0.8892
Toxoplasma gondii histone deacetylase HDAC5 0.0124 0.0214 0.3786
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.0168 0.2919
Loa Loa (eye worm) hypothetical protein 0.0289 0.055 1
Plasmodium falciparum histone deacetylase, putative 0.026 0.0492 0.8915
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0047 0.0198
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0101 0.0168 0.2767
Trypanosoma cruzi histone deacetylase, putative 0.026 0.0492 0.8892
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0062 0.0088 0.1271
Echinococcus granulosus UDP glucose 4 epimerase 0.0062 0.0088 0.1454
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0055 0.0074 0.119
Loa Loa (eye worm) histone deacetylase 1 0.0289 0.055 1
Giardia lamblia UDP-glucose 4-epimerase 0.006 0.0084 0.0205
Trypanosoma cruzi histone deacetylase, putative 0.0124 0.0214 0.3653
Schistosoma mansoni UDP-glucose 4-epimerase 0.0062 0.0088 0.1454
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0055 0.0074 0.119
Echinococcus granulosus histone deacetylase 7 0.026 0.0492 0.8915
Echinococcus multilocularis histone deacetylase 8 0.0124 0.0214 0.1081
Echinococcus granulosus histone deacetylase 6 0.026 0.0492 0.8915
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.0168 0.2919
Loa Loa (eye worm) CXXC zinc finger family protein 0.004 0.0044 0.0425
Trypanosoma cruzi histone deacetylase, putative 0.026 0.0492 0.8892
Echinococcus granulosus cpg binding protein 0.004 0.0044 0.0626
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.0168 0.0834
Plasmodium vivax histone deacetylase 1, putative 0.0289 0.055 1
Echinococcus granulosus histone deacetylase 8 0.0124 0.0214 0.3786
Trypanosoma brucei histone deacetylase, putative 0.026 0.0492 0.8915
Toxoplasma gondii hypothetical protein 0.0102 0.0169 0.2953
Entamoeba histolytica hypothetical protein 0.0042 0.0047 0.0694
Loa Loa (eye worm) hypothetical protein 0.0136 0.0238 0.4106
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0107 0.0033
Toxoplasma gondii histone deacetylase HDAC2 0.0289 0.055 1
Brugia malayi histone deacetylase 3 (HD3) 0.0289 0.055 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 0.9 uM Cytotoxicity against CHO-K1 cells by Alamar blue assay ChEMBL. 16962325
EC50 (ADMET) = 2.6 uM Cytotoxicity against Trypanosoma brucei by Alamar blue assay ChEMBL. 16962325
IC50 (binding) = 3.6 uM Inhibition of human GalE by HPAEC assay ChEMBL. 16962325
IC50 (binding) = 15 uM Inhibition of Trypanosoma brucei GalE by HPAEC assay ChEMBL. 16962325
Inhibition (binding) > 75 % Inhibition of Trypanosoma brucei GalE at 50 uM ChEMBL. 16962325

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.