Detailed information for compound 372473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.485 | Formula: C24H26N4O9
  • H donors: 2 H acceptors: 6 LogP: -0.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CC1=C(N)OC2=C(C1c1cn([C@@H]3O[C@@H]([C@H](C3)OC(=O)C)COC(=O)C)c(=O)[nH]c1=O)C(=O)CC(C2)C
  • InChi: 1S/C24H26N4O9/c1-10-4-15(31)21-17(5-10)37-22(26)13(7-25)20(21)14-8-28(24(33)27-23(14)32)19-6-16(35-12(3)30)18(36-19)9-34-11(2)29/h8,10,16,18-20H,4-6,9,26H2,1-3H3,(H,27,32,33)/t10?,16-,18+,19+,20?/m0/s1
  • InChiKey: RRZDXERZBYZVQY-AEVFKSMPSA-N  

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
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0189 0.7809 1
Brugia malayi flavodoxin family protein 0.0189 0.7809 0.8703
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0197 0.8236 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0117 0.3975 0.3975
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0061 0.1028 0.1145
Schistosoma mansoni diflavin oxidoreductase 0.0094 0.276 0.276
Schistosoma mansoni NADPH flavin oxidoreductase 0.0095 0.2836 0.2836
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0189 0.7809 0.8703
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0061 0.1028 0.1145
Loa Loa (eye worm) flavodoxin family protein 0.0072 0.162 0.1806
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0072 0.162 0.1967
Brugia malayi FAD binding domain containing protein 0.0189 0.7809 0.8703
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0189 0.7809 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0211 0.8972 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0211 0.8972 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0211 0.8972 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0072 0.162 0.1967
Loa Loa (eye worm) FAD binding domain-containing protein 0.0117 0.3975 0.4431
Toxoplasma gondii flavodoxin domain-containing protein 0.0094 0.276 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0189 0.7809 0.8703
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0189 0.7809 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0189 0.7809 0.8703
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0189 0.7809 0.8703
Giardia lamblia Hypothetical protein 0.0167 0.6669 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0189 0.7809 1
Schistosoma mansoni voltage-gated potassium channel 0.0061 0.1028 0.1028
Schistosoma mansoni voltage-gated potassium channel 0.023 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0061 0.1028 0.1145
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0211 0.8972 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0197 0.8236 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0189 0.7809 1
Schistosoma mansoni cytochrome P450 reductase 0.0189 0.7809 0.7809
Leishmania major cytochrome P450 reductase, putative 0.0167 0.6669 0.8159
Giardia lamblia Nitric oxide synthase, inducible 0.0167 0.6669 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0167 0.6669 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0189 0.7809 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.7495 0.8354
Echinococcus granulosus methionine synthase reductase 0.0117 0.3975 0.4431
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0061 0.1028 0.1145
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0072 0.162 0.1967
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0072 0.162 0.1967
Loa Loa (eye worm) hypothetical protein 0.0061 0.1028 0.1145
Trypanosoma cruzi p450 reductase, putative 0.0189 0.7809 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0189 0.7809 0.8703
Treponema pallidum flavodoxin 0.0072 0.162 0.5
Loa Loa (eye worm) hypothetical protein 0.0189 0.7809 0.8703
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Chlamydia trachomatis sulfite reductase 0.0117 0.3975 0.5
Echinococcus granulosus voltage gated potassium channel 0.0061 0.1028 0.1145
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0189 0.7809 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0189 0.7809 1
Schistosoma mansoni voltage-gated potassium channel 0.0061 0.1028 0.1028
Toxoplasma gondii flavodoxin domain-containing protein 0.0094 0.276 0.5
Echinococcus multilocularis methionine synthase reductase 0.0117 0.3975 0.4431
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0189 0.7809 1
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Brugia malayi FAD binding domain containing protein 0.0117 0.3975 0.4431
Plasmodium falciparum nitric oxide synthase, putative 0.0189 0.7809 1
Brugia malayi flavodoxin family protein 0.0072 0.162 0.1806
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0189 0.7809 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0189 0.7809 0.9481
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0167 0.6669 0.8097
Leishmania major p450 reductase, putative 0.0189 0.7809 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Antileishmanial activity against Leishmania donovani LV9 promastigotes by MTT method ChEMBL. 16879965
IC50 (functional) > 100 uM Antileishmanial activity against Leishmania donovani LV9 promastigotes by MTT method ChEMBL. 16879965

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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