Detailed information for compound 1746906

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.633 | Formula: C33H35NO8
  • H donors: 0 H acceptors: 3 LogP: 4.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OC)C[C@]1(O[C@@H]2C2=C(O1)CC1(OC2=O)CCCCC1)CCCCN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C33H35NO8/c1-38-24-16-20-18-33(14-8-9-15-34-29(35)21-10-4-5-11-22(21)30(34)36)40-26-19-32(12-6-3-7-13-32)42-31(37)27(26)28(41-33)23(20)17-25(24)39-2/h4-5,10-11,16-17,28H,3,6-9,12-15,18-19H2,1-2H3/t28-,33+/m0/s1
  • InChiKey: GLLFWWMMUIAIFH-QPQHGXMVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi oligopeptidase b 0.024 0.0652 0.1999
Loa Loa (eye worm) prolyl oligopeptidase 0.024 0.0652 0.0652
Echinococcus granulosus Dipeptidyl peptidase 9 0.1019 0.3261 0.3259
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3032 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0196 0.3006
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.024 0.0652 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.024 0.0652 0.065
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3032 1 1
Loa Loa (eye worm) hypothetical protein 0.024 0.0652 0.0652
Entamoeba histolytica prolyl oligopeptidase family protein 0.024 0.0652 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0235 0.3604
Echinococcus multilocularis prolyl endopeptidase 0.024 0.0652 0.065
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.024 0.0652 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3032 1 1
Loa Loa (eye worm) hypothetical protein 0.0779 0.2456 0.2456
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.024 0.0652 0.0326
Leishmania major oligopeptidase b 0.024 0.0652 0.1999
Trypanosoma brucei prolyl endopeptidase 0.024 0.0652 0.1999
Entamoeba histolytica dipeptidyl-peptidase, putative 0.024 0.0652 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1019 0.3261 1
Trypanosoma cruzi hypothetical protein, conserved 0.024 0.0652 0.1999
Plasmodium falciparum peptidase, putative 0.024 0.0652 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.024 0.0652 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.024 0.0652 1
Brugia malayi prolyl oligopeptidase family protein 0.024 0.0652 0.0652
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.024 0.0652 0.0326
Plasmodium vivax hypothetical protein, conserved 0.024 0.0652 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0196 0.3006
Mycobacterium tuberculosis Probable peptidase 0.024 0.0652 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1019 0.3261 1
Trypanosoma brucei oligopeptidase b 0.024 0.0652 0.1999
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.024 0.0652 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1019 0.3261 0.3261
Trypanosoma cruzi prolyl endopeptidase 0.024 0.0652 0.1999
Brugia malayi hypothetical protein 0.0779 0.2456 0.2456
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.024 0.0652 0.1999
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0196 0.3006
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1019 0.3261 0.3026
Entamoeba histolytica prolyl oligopeptidase family protein 0.024 0.0652 0.5
Echinococcus granulosus prolyl endopeptidase 0.024 0.0652 0.065
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3032 1 1
Echinococcus granulosus acylamino acid releasing enzyme 0.024 0.0652 0.065
Trypanosoma cruzi hypothetical protein, conserved 0.024 0.0652 0.1999
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.024 0.0652 0.1999
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0235 0.3604
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1019 0.3261 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0196 0.3006
Trichomonas vaginalis conserved hypothetical protein 0.024 0.0652 0.5
Brugia malayi prolyl oligopeptidase family protein 0.024 0.0652 0.0652
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1019 0.3261 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.024 0.0652 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.024 0.0652 0.0326
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.024 0.0652 0.0326
Trypanosoma brucei prolyl oligopeptidase, putative 0.024 0.0652 0.1999
Entamoeba histolytica prolyl oligopeptidase family protein 0.024 0.0652 0.5
Mycobacterium tuberculosis Probable reductase 0.0104 0.0196 0.3006
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0235 0.0854
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1019 0.3261 1
Trypanosoma cruzi oligopeptidase b 0.024 0.0652 0.1999
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.024 0.0652 0.1999
Brugia malayi prolyl oligopeptidase family protein 0.024 0.0652 0.0652
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.024 0.0652 0.1999
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1019 0.3261 0.3259
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.024 0.0652 0.1999
Loa Loa (eye worm) prolyl oligopeptidase 0.3032 1 1
Entamoeba histolytica hypothetical protein, conserved 0.024 0.0652 0.5
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.024 0.0652 0.1999
Loa Loa (eye worm) hypothetical protein 0.024 0.0652 0.0652
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0196 0.3006
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.024 0.0652 0.1999
Toxoplasma gondii prolyl endopeptidase 0.024 0.0652 0.1999
Loa Loa (eye worm) hypothetical protein 0.024 0.0652 0.0652
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.024 0.0652 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.024 0.0652 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1019 0.3261 1
Toxoplasma gondii hypothetical protein 0.024 0.0652 0.1999
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0235 0.3604

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.1331 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.1331 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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