Detailed information for compound 1942815

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1611.26 | Formula: C58H78Br2N14O26S2
  • H donors: 18 H acceptors: 24 LogP: -8.71 Rotable bonds: 65
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(CC(=O)NCCC(=O)NCCOC(=O)CCNC(C(=O)O)CCC(=O)NC(C(=O)NCC(=O)O)CSC(=O)N(c1ccc(cc1)Br)O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(C(=O)O)CCC(=O)NC(C(=O)NCC(=O)O)CSC(=O)N(c1ccc(cc1)Br)O
  • InChi: 1S/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)
  • InChiKey: GPQWPFYRTPOFJE-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 glyoxalase I Starlite/ChEMBL References
Bos taurus Hydroxyacylglutathione hydrolase, mitochondrial Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi lactoylglutathione lyase Get druggable targets OG5_127627 All targets in OG5_127627
Trichomonas vaginalis beta lactamase domain, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium knowlesi glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Candida albicans glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Mycobacterium tuberculosis Possible glyoxalase II (hydroxyacylglutathione hydrolase) (GLX II) Get druggable targets OG5_127291 All targets in OG5_127291
Babesia bovis hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania braziliensis glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Toxoplasma gondii hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog Get druggable targets OG5_127291 All targets in OG5_127291
Candida albicans glyoxylase 2 Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium berghei glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium falciparum glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Candida albicans glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Mycobacterium leprae POSSIBLE GLYOXALASE II (HYDROXYACYLGLUTATHIONE HYDROLASE) (GLX II) Get druggable targets OG5_127291 All targets in OG5_127291
Echinococcus granulosus hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania donovani glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Theileria parva hydroxyacyl glutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium knowlesi cytosolic glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania infantum glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Schistosoma japonicum ko:K01069 hydroxyacylglutathione hydrolase [EC3.1.2.6], putative Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Mycobacterium ulcerans glyoxalase II, GloB Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania infantum glyoxalase I,trypanothione-dependent glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Onchocerca volvulus Lactoylglutathione lyase homolog Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania mexicana glyoxalase I,trypanothione-dependent glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Plasmodium falciparum cytosolic glyoxalase II Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium vivax glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium berghei cytosolic glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative Get druggable targets OG5_127627 All targets in OG5_127627
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. Get druggable targets OG5_127291 All targets in OG5_127291
Loa Loa (eye worm) hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania donovani glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Echinococcus multilocularis hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania mexicana hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium yoelii lactoylglutathione lyase, putative Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania braziliensis hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Neospora caninum Lactoylglutathione lyase (EC 4.4.1.5), related Get druggable targets OG5_127627 All targets in OG5_127627
Trypanosoma congolense hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Neospora caninum hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Toxoplasma gondii glyoxalase I, putative Get druggable targets OG5_127627 All targets in OG5_127627
Leishmania major glyoxalase I,trypanothione-dependent glyoxalase I Get druggable targets OG5_127627 All targets in OG5_127627
Candida albicans glyoxylase 2 Get druggable targets OG5_127291 All targets in OG5_127291
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma brucei gambiense hydroxyacylglutathione hydrolase, putative,glyoxalase II Get druggable targets OG5_127291 All targets in OG5_127291
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi glyoxalase II Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 312 aa 29.5 %
Loa Loa (eye worm) hydroxyacylglutathione hydrolase cytoplasmic Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 252 aa 29.0 %
Plasmodium vivax glyoxalase I, putative glyoxalase I 184 aa 148 aa 23.6 %
Trypanosoma cruzi glyoxalase II Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 304 aa 29.3 %
Plasmodium vivax glyoxalase II, putative Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 271 aa 32.5 %
Plasmodium yoelii hydroxyacylglutathione hydrolase cytoplasmic Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 284 aa 28.9 %
Plasmodium berghei targeted glyoxalase II, putative Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 283 aa 28.3 %
Plasmodium knowlesi glyoxalase II, putative Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 274 aa 30.3 %
Plasmodium falciparum targeted glyoxalase II Hydroxyacylglutathione hydrolase, mitochondrial   308 aa 273 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii proteasome subunit beta type, putative 0.0168 0.6386 0.6386
Echinococcus granulosus proteasome prosome macropain 0.0168 0.6386 1
Brugia malayi Proteasome A-type and B-type family protein 0.0168 0.6386 0.6386
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. 0.0099 0.253 0.253
Plasmodium falciparum proteasome subunit beta type-5 0.0168 0.6386 0.6386
Trichomonas vaginalis beta lactamase domain, putative 0.0099 0.253 0.3961
Mycobacterium ulcerans proteasome PrcB 0.0168 0.6386 1
Plasmodium falciparum cytosolic glyoxalase II 0.0099 0.253 0.253
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0099 0.253 0.253
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0168 0.6386 1
Mycobacterium ulcerans glyoxalase II, GloB 0.0099 0.253 0.3961
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0168 0.6386 0.6386
Mycobacterium leprae POSSIBLE GLYOXALASE II (HYDROXYACYLGLUTATHIONE HYDROLASE) (GLX II) 0.008 0.1449 0.2268
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0168 0.6386 0.5
Mycobacterium tuberculosis Possible glyoxalase II (hydroxyacylglutathione hydrolase) (GLX II) 0.008 0.1449 0.2268
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0099 0.253 0.253
Plasmodium vivax proteasome subunit beta type-5, putative 0.0168 0.6386 0.6386
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0168 0.6386 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0168 0.6386 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0168 0.6386 1
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0099 0.253 0.253
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0168 0.6386 0.5163
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0168 0.6386 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0168 0.6386 0.5163
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0099 0.253 0.3961
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0099 0.253 0.253
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0168 0.6386 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0168 0.6386 1
Leishmania major proteasome beta 5 subunit, putative 0.0168 0.6386 0.5163

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 nM Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by spectrophotometer ChEMBL. 26320622
Ki (binding) = 81 nM Inhibition of bovine liver glyoxalase 2 ChEMBL. 26320622
Ratio Ki (binding) = 156 Potency index, ratio of CHG Ki to compound Ki for human glyoxalase 1 ChEMBL. 26320622

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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