Detailed information for compound 1402425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.544 | Formula: C25H31N5O5
  • H donors: 2 H acceptors: 5 LogP: 1.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CN1C(=O)C2C(C1=O)CCCC2)C
  • InChi: 1S/C25H31N5O5/c1-15(2)12-28(19(31)14-30-23(33)17-10-6-7-11-18(17)24(30)34)20-21(26)29(25(35)27-22(20)32)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14,26H2,1-2H3,(H,27,32,35)
  • InChiKey: XPHHBGJNUUCUOM-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 GNAS complex locus Starlite/ChEMBL No references
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
Plasmodium berghei glutathione reductase, putative 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
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) thioredoxin reductase 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
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum thioredoxin reductase 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
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei thioredoxin reductase, putative 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
Plasmodium knowlesi thioredoxin reductase, putative 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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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
Plasmodium knowlesi glutathione reductase, putative 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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 vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase 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
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
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 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved protein 0.1716 0.4102 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0023 0.0054
Giardia lamblia Transglutaminase/protease, putative 0.1716 0.4102 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.1716 0.4102 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0172 0.042
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0023 0.0054
Echinococcus granulosus Transglutaminase 0.1716 0.4102 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0172 0.042
Mycobacterium ulcerans hypothetical protein 0.1716 0.4102 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0144 0.035
Mycobacterium ulcerans hypothetical protein 0.1716 0.4102 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0172 0.042
Giardia lamblia Hypothetical protein 0.1716 0.4102 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0023 0.0054
Mycobacterium leprae Conserved hypothetical protein 0.1716 0.4102 1
Echinococcus granulosus geminin 0.0182 0.0335 0.0812
Schistosoma mansoni hypothetical protein 0.1716 0.4102 1
Echinococcus multilocularis geminin 0.0182 0.0335 0.0812
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0023 0.0057
Mycobacterium tuberculosis Conserved hypothetical protein 0.1716 0.4102 1
Schistosoma mansoni hypothetical protein 0.0182 0.0335 0.0763
Echinococcus multilocularis Transglutaminase 0.1716 0.4102 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0023 0.0054
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0023 1
Mycobacterium leprae Conserved hypothetical protein 0.1716 0.4102 1
Trichomonas vaginalis peptide N-glycanase, putative 0.1716 0.4102 0.5
Mycobacterium tuberculosis Hypothetical protein 0.1716 0.4102 1
Mycobacterium tuberculosis Long conserved protein 0.1716 0.4102 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0144 0.035
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0144 0.035
Mycobacterium ulcerans transglutaminase family protein 0.1716 0.4102 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0172 0.0072
Mycobacterium tuberculosis Conserved hypothetical protein 0.1716 0.4102 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0144 0.035
Schistosoma mansoni hypothetical protein 0.0182 0.0335 0.0763
Brugia malayi Thioredoxin family protein 0.1716 0.4102 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0144 0.035
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0144 0.035

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 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
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

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

No literature references available for this target.

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