Detailed information for compound 925607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.574 | Formula: C23H31N3O5S
  • H donors: 3 H acceptors: 3 LogP: 3.53 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)S(=O)(=O)N(C[C@H](CNc1cccc2c1cc[nH]2)O)CC(C)C
  • InChi: 1S/C23H31N3O5S/c1-16(2)14-26(32(28,29)18-8-9-22(30-3)23(12-18)31-4)15-17(27)13-25-21-7-5-6-20-19(21)10-11-24-20/h5-12,16-17,24-25,27H,13-15H2,1-4H3/t17-/m0/s1
  • InChiKey: OCUODAIRZKFFDF-KRWDZBQOSA-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
Leishmania major p450 reductase, putative 0.0145 1 1
Leishmania major hypothetical protein, conserved 0.0055 0.2894 0.2253
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0055 0.2894 0.2253
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0145 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0055 0.2894 0.2253
Schistosoma mansoni tar DNA-binding protein 0.0074 0.4361 0.0274
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0145 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0145 1 1
Treponema pallidum flavodoxin 0.0055 0.2894 0.5
Brugia malayi flavodoxin family protein 0.0055 0.2894 0.2894
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.4361 0.4361
Plasmodium vivax flavodoxin domain containing protein 0.0128 0.8692 0.8574
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0145 1 1
Brugia malayi TAR-binding protein 0.0074 0.4361 0.4361
Brugia malayi MH2 domain containing protein 0.0139 0.9553 0.9553
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0145 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0145 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0145 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0145 1 1
Echinococcus multilocularis methionine synthase reductase 0.0089 0.5598 0.2194
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.9553 0.9512
Trypanosoma cruzi p450 reductase, putative 0.0145 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0089 0.5598 0.5201
Schistosoma mansoni cytochrome P450 reductase 0.0145 1 1
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0055 0.2894 0.5
Giardia lamblia Hypothetical protein 0.0128 0.8692 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0055 0.2894 0.5
Leishmania major cytochrome P450 reductase, putative 0.0128 0.8692 0.8574
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0145 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0145 1 1
Brugia malayi FAD binding domain containing protein 0.0145 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0145 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0055 0.2894 0.2253
Toxoplasma gondii flavodoxin domain-containing protein 0.0072 0.4202 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0055 0.2894 0.2253
Schistosoma mansoni tar DNA-binding protein 0.0074 0.4361 0.0274
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0055 0.2894 0.2253
Brugia malayi RNA binding protein 0.0074 0.4361 0.4361
Loa Loa (eye worm) TAR-binding protein 0.0074 0.4361 0.3852
Schistosoma mansoni tar DNA-binding protein 0.0074 0.4361 0.0274
Plasmodium falciparum nitric oxide synthase, putative 0.0145 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0089 0.5598 0.2407
Entamoeba histolytica type A flavoprotein, putative 0.0055 0.2894 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0128 0.8692 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0128 0.8692 0.8159
Schistosoma mansoni NADPH flavin oxidoreductase 0.0073 0.429 0.0151
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0145 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0055 0.2894 0.2253
Loa Loa (eye worm) RNA binding protein 0.0074 0.4361 0.3852
Plasmodium vivax hypothetical protein, conserved 0.0055 0.2894 0.2253
Schistosoma mansoni tar DNA-binding protein 0.0074 0.4361 0.0274
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.9553 0.9512
Brugia malayi hypothetical protein 0.0029 0.0828 0.0828
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.4361 0.3852
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0145 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0145 1 0.5
Echinococcus granulosus methionine synthase reductase 0.0089 0.5598 0.2194
Chlamydia trachomatis sulfite reductase 0.0089 0.5598 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.4361 0.0274
Toxoplasma gondii flavodoxin domain-containing protein 0.0072 0.4202 1
Entamoeba histolytica type A flavoprotein, putative 0.0055 0.2894 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0055 0.2894 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0055 0.2894 0.2253
Brugia malayi FAD binding domain containing protein 0.0089 0.5598 0.5598
Trichomonas vaginalis sulfite reductase, putative 0.0145 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0145 1 1

Activities

No activities found for this compound.

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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