Detailed information for compound 373398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.458 | Formula: C23H24N4O9
  • H donors: 2 H acceptors: 6 LogP: -0.65 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)CCC2
  • InChi: 1S/C23H24N4O9/c1-10(28)33-9-17-16(34-11(2)29)6-18(35-17)27-8-13(22(31)26-23(27)32)19-12(7-24)21(25)36-15-5-3-4-14(30)20(15)19/h8,16-19H,3-6,9,25H2,1-2H3,(H,26,31,32)/t16-,17+,18+,19?/m0/s1
  • InChiKey: UFKISPWZNVJZER-JCIRIWACSA-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
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0211 0.8972 1
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Schistosoma mansoni voltage-gated potassium channel 0.023 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0197 0.8236 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0189 0.7809 0.8703
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0072 0.162 0.1967
Echinococcus multilocularis methionine synthase reductase 0.0117 0.3975 0.4431
Toxoplasma gondii flavodoxin domain-containing protein 0.0094 0.276 0.5
Echinococcus granulosus voltage gated potassium channel 0.0061 0.1028 0.1145
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0189 0.7809 0.8703
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0189 0.7809 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0117 0.3975 0.4431
Schistosoma mansoni NADPH flavin oxidoreductase 0.0095 0.2836 0.2836
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0189 0.7809 1
Giardia lamblia Hypothetical protein 0.0167 0.6669 0.5
Trypanosoma cruzi p450 reductase, putative 0.0189 0.7809 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0189 0.7809 1
Trichomonas vaginalis sulfite reductase, putative 0.0189 0.7809 0.9481
Chlamydia trachomatis sulfite reductase 0.0117 0.3975 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Brugia malayi FAD binding domain containing protein 0.0189 0.7809 0.8703
Schistosoma mansoni voltage-gated potassium channel 0.0061 0.1028 0.1028
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0189 0.7809 0.8703
Leishmania major p450 reductase, putative 0.0189 0.7809 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0189 0.7809 1
Treponema pallidum flavodoxin 0.0072 0.162 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0197 0.8236 1
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 Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0211 0.8972 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0061 0.1028 0.1145
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0189 0.7809 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0167 0.6669 0.8097
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0189 0.7809 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0117 0.3975 0.3975
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0189 0.7809 1
Echinococcus multilocularis voltage gated potassium channel 0.0061 0.1028 0.1145
Loa Loa (eye worm) hypothetical protein 0.0189 0.7809 0.8703
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0211 0.8972 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0094 0.276 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0189 0.7809 0.8703
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0189 0.7809 1
Brugia malayi flavodoxin family protein 0.0072 0.162 0.1806
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
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0061 0.1028 0.1145
Giardia lamblia Nitric oxide synthase, inducible 0.0167 0.6669 0.5
Leishmania major cytochrome P450 reductase, putative 0.0167 0.6669 0.8159
Loa Loa (eye worm) FAD binding domain-containing protein 0.0189 0.7809 0.8703
Schistosoma mansoni diflavin oxidoreductase 0.0094 0.276 0.276
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0061 0.1028 0.1028
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0189 0.7809 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0189 0.7809 1
Entamoeba histolytica type A flavoprotein, putative 0.0072 0.162 0.5
Brugia malayi flavodoxin family protein 0.0189 0.7809 0.8703
Loa Loa (eye worm) hypothetical protein 0.0061 0.1028 0.1145
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0072 0.162 0.1967
Echinococcus granulosus methionine synthase reductase 0.0117 0.3975 0.4431
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0211 0.8972 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.7495 0.8354
Schistosoma mansoni cytochrome P450 reductase 0.0189 0.7809 0.7809
Plasmodium vivax flavodoxin domain containing protein 0.0167 0.6669 0.8159
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

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 68.7 uM Antileishmanial activity against Leishmania donovani LV9 promastigotes by MTT method ChEMBL. 16879965
IC50 (functional) = 68.7 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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