Detailed information for compound 110996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.224 | Formula: C16H18INO2
  • H donors: 0 H acceptors: 1 LogP: 4.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C\c2cccnc2)ccc1OC.CI
  • InChi: 1S/C15H15NO2.CH3I/c1-17-14-8-7-12(10-15(14)18-2)5-6-13-4-3-9-16-11-13;1-2/h3-11H,1-2H3;1H3/b6-5+;
  • InChiKey: SDTISMWCLRKYLX-IPZCTEOASA-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
Schistosoma mansoni NADPH flavin oxidoreductase 0.067 0.4852 0.4852
Brugia malayi FAD binding domain containing protein 0.133 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.133 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0616 0.4433 0.4433
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0616 0.4433 1
Giardia lamblia Hypothetical protein 0.1179 0.8821 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0236 0.1464 0.0716
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0151 0.0805 0.0805
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0236 0.1464 0.0716
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0616 0.4433 0.3946
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0151 0.0805 0.0805
Echinococcus granulosus metabotropic glutamate receptor 5 0.0071 0.0176 0.0176
Plasmodium vivax hypothetical protein, conserved 0.0509 0.3594 0.3033
Onchocerca volvulus 0.0151 0.0805 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0236 0.1464 0.0716
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0509 0.3594 0.3033
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0821 0.6032 0.6032
Echinococcus granulosus NADPH cytochrome P450 reductase 0.133 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0509 0.3594 0.3033
Brugia malayi diaphorase 0.0151 0.0805 0.0777
Schistosoma mansoni cytochrome P450 reductase 0.133 1 1
Echinococcus multilocularis methionine synthase reductase 0.0821 0.6032 0.6032
Chlamydia trachomatis dihydrofolate reductase 0.0616 0.4433 0.6941
Entamoeba histolytica type A flavoprotein, putative 0.0509 0.3594 0.5
Schistosoma mansoni diflavin oxidoreductase 0.066 0.4773 0.4773
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0509 0.3594 0.3033
Loa Loa (eye worm) hypothetical protein 0.133 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0065 0.0134 0.0134
Trypanosoma cruzi cytochrome P450 reductase, putative 0.133 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.066 0.4773 1
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0151 0.0805 0.0805
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0616 0.4433 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0509 0.3594 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0509 0.3594 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0509 0.3594 0.3033
Trypanosoma cruzi p450 reductase, putative 0.133 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0509 0.3594 0.5
Schistosoma mansoni cytochrome B5 0.0151 0.0805 0.0805
Brugia malayi Metabotropic glutamate receptor precursor. 0.0057 0.0073 0.0042
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.133 1 1
Leishmania major p450 reductase, putative 0.133 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0509 0.3594 0.5
Echinococcus granulosus methionine synthase reductase 0.0821 0.6032 0.6032
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.133 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.133 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0151 0.0805 0.0738
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.133 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.1179 0.8821 1
Loa Loa (eye worm) flavodoxin family protein 0.0509 0.3594 0.3547
Leishmania major cytochrome P450 reductase, putative 0.1179 0.8821 0.8717
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0151 0.0805 0.0777
Chlamydia trachomatis sulfite reductase 0.0821 0.6032 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.133 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.133 1 1
Brugia malayi Dihydrofolate reductase 0.0616 0.4433 0.4416
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0236 0.1464 0.0716
Loa Loa (eye worm) FAD binding domain-containing protein 0.0821 0.6032 0.6003
Brugia malayi dihydrofolate reductase family protein 0.0616 0.4433 0.4416
Loa Loa (eye worm) diaphorase 0.0151 0.0805 0.0738
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0509 0.3594 0.3033
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0071 0.0176 0.0176
Treponema pallidum flavodoxin 0.0509 0.3594 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0509 0.3594 0.3033
Plasmodium vivax flavodoxin domain containing protein 0.1179 0.8821 0.8717
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.1179 0.8821 0.8159
Echinococcus granulosus cytochrome b5 reductase 4 0.0151 0.0805 0.0805
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.133 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.133 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.066 0.4773 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.133 1 1
Schistosoma mansoni dihydrofolate reductase 0.0616 0.4433 0.4433
Brugia malayi FAD binding domain containing protein 0.0821 0.6032 0.6019
Echinococcus granulosus cytochrome b5 reductase 4 0.0151 0.0805 0.0805
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0236 0.1464 0.0716
Trichomonas vaginalis sulfite reductase, putative 0.133 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.133 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0236 0.1464 0.166
Echinococcus multilocularis cytochrome b5 reductase 4 0.0151 0.0805 0.0805
Leishmania major hypothetical protein, conserved 0.0509 0.3594 0.3033
Loa Loa (eye worm) dihydrofolate reductase 0.0616 0.4433 0.4392
Brugia malayi flavodoxin family protein 0.0509 0.3594 0.3574
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.133 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.133 1 1
Echinococcus granulosus dihydrofolate reductase 0.0616 0.4433 0.4433
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.133 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0176 0.0104

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 2088 uM Inhibition of angiotensin I phosphorylation catalyzed by the protein-tyrosine kinase p56 lck partially purified from bovine thymus. 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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