Detailed information for compound 1602341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.523 | Formula: C26H31NO13
  • H donors: 7 H acceptors: 10 LogP: -0.7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](CCCC(=O)O)cc(c1)C(=O)[O-])C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C26H31NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8-10,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,11H2,(H2-,29,30,34,35,36,37)/b6-5+/t15-,16+,18-,20-,21+,22-,25+,26+/m1/s1
  • InChiKey: SQWBLOVFMFTTHY-CUQQVVPFSA-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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0106 0.2985
Echinococcus multilocularis lysosomal protective protein 0.2566 1 1
Trypanosoma brucei trypanothione reductase 0.0041 0.0106 0.0106
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.014 0.014
Leishmania major trypanothione reductase 0.0041 0.0106 0.0106
Plasmodium vivax glutathione reductase, putative 0.0041 0.0106 0.8375
Plasmodium vivax multidomain scavenger receptor, putative 0.0022 0.0028 0.2239
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.2566 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.014 0.014
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2566 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0106 0.0078
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0105 0.0356 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0154 0.0549 0.0549
Schistosoma mansoni polycystin 1-related 0.0022 0.0028 0.0028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.014 0.014
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0159 0.0566 0.0566
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.014 0.0112
Echinococcus granulosus RUN 0.0022 0.0028 0.0028
Plasmodium falciparum thioredoxin reductase 0.0041 0.0106 0.9521
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0111 1
Brugia malayi Thioredoxin reductase 0.0041 0.0106 0.0106
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0127 1
Loa Loa (eye worm) acetyltransferase 0.0159 0.0566 0.0539
Plasmodium falciparum glutathione reductase 0.0041 0.0106 0.9521
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0127 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0129 0.045 0.045
Loa Loa (eye worm) hypothetical protein 0.2566 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.014 0.014
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.0028 0.0028
Echinococcus multilocularis thioredoxin glutathione reductase 0.0042 0.0108 0.0108
Echinococcus multilocularis RUN 0.0022 0.0028 0.0028
Schistosoma mansoni rab6-interacting 0.0022 0.0028 0.0028
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0095 0.0314 0.8837
Treponema pallidum NADH oxidase 0.0014 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0014 0 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.2566 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.0028 0.0028
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0106 0.0106
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0095 0.0314 0.8837
Brugia malayi glutathione reductase 0.0041 0.0106 0.0106
Mycobacterium tuberculosis Probable dehydrogenase 0.0095 0.0314 0.8837
Brugia malayi hypothetical protein 0.0022 0.0028 0.0028
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.2566 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0105 0.0356 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0127 0.0127
Echinococcus granulosus family S10 non peptidase ue S10 family 0.2312 0.9006 0.9006
Echinococcus granulosus lysosomal protective protein 0.2566 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0105 0.0356 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.2312 0.9006 0.9006
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2566 1 1
Toxoplasma gondii thioredoxin reductase 0.0041 0.0106 0.8375
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.2566 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0042 0.0108 0.0108
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.2566 1 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0022 0.0028 0.0028
Mycobacterium tuberculosis Probable reductase 0.0095 0.0314 0.8837
Echinococcus multilocularis Polycystic kidney disease protein 0.0022 0.0028 0.0028
Loa Loa (eye worm) glutathione reductase 0.0041 0.0106 0.0078
Brugia malayi hypothetical protein 0.0022 0.0028 0.0028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.014 0.014
Plasmodium falciparum LCCL domain-containing protein 0.0022 0.0028 0.2545
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.2566 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0095 0.0314 0.8837
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0014 0 0.5
Schistosoma mansoni lipoxygenase 0.0129 0.045 0.045
Schistosoma mansoni hypothetical protein 0.0022 0.0028 0.0028
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Schistosoma mansoni lipoxygenase 0.009 0.0298 0.0298
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.2566 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.014 0.014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.014 0.014
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0106 0.8375
Mycobacterium tuberculosis Probable oxidoreductase 0.0105 0.0356 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.2566 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0022 0.0028 0.0028
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0159 0.0566 0.0566
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.014 0.014
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0014 0 0.5
Schistosoma mansoni rab6-interacting 0.0022 0.0028 0.0028
Brugia malayi acetyltransferase, GNAT family protein 0.0159 0.0566 0.0566
Schistosoma mansoni loxhd1 0.0022 0.0028 0.0028
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0127 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0095 0.0314 0.8837
Echinococcus granulosus lipoxygenase domain containing protein 0.0022 0.0028 0.0028
Brugia malayi Doublecortin family protein 0.0022 0.0028 0.0028
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0111 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0127 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0129 0.045 0.045
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.2566 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0127 1
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0254 0.0938 0.0938
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0111 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of GST-tagged human PTP1B PTPase activity using p-NPP as substrate at 10 uM after 10 mins by spectrophotometry ChEMBL. 21942812

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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