Detailed information for compound 602336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 562.142 | Formula: C21H12I2N2O
  • H donors: 2 H acceptors: 2 LogP: 6.59 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)c1nc2c([nH]1)c1cc(I)ccc1c1c2cc(I)cc1
  • InChi: 1S/C21H12I2N2O/c22-12-3-7-15-16-8-4-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-1-5-14(26)6-2-11/h1-10,26H,(H,24,25)
  • InChiKey: OKYGWRJVOOSZBR-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0183 0.5256 0.5256
Onchocerca volvulus Putative organic anion transporter 0.0019 0.0031 0.0427
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Schistosoma mansoni transcription factor LCR-F1 0.0025 0.0209 0.0333
Onchocerca volvulus 0.0019 0.0031 0.0427
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0019 0.0031 0.0045
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0039 0.066 0.1058
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0039 0.066 0.066
Brugia malayi hypothetical protein 0.0019 0.0031 0.0028
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0039 0.066 0.066
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0073 0.0113
Loa Loa (eye worm) hypothetical protein 0.0019 0.0011 0.0011
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.066 0.0657
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0042 0.0766 0.1537
Brugia malayi hypothetical protein 0.0113 0.3012 0.301
Brugia malayi nuclear receptor RXR 0.0021 0.0073 0.007
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0039 0.066 0.1058
Brugia malayi Steroid receptor seven-up type 2 0.0039 0.066 0.0657
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0039 0.066 0.066
Echinococcus multilocularis transfer RNA-Lys 0.0025 0.021 0.0334
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0039 0.066 0.0657
Plasmodium falciparum histone acetyltransferase GCN5 0.0027 0.0278 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.066 0.1058
Loa Loa (eye worm) hypothetical protein 0.0021 0.0073 0.0073
Onchocerca volvulus 0.0039 0.066 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0039 0.066 0.1323
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.066 0.0657
Loa Loa (eye worm) steroid hormone receptor 0.0039 0.066 0.066
Echinococcus granulosus survival motor neuron protein 1 0.0164 0.4627 0.932
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0039 0.066 0.0657
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0039 0.066 0.066
Onchocerca volvulus 0.0033 0.0479 0.7256
Brugia malayi nuclear hormone receptor 0.0039 0.066 0.0657
Brugia malayi nuclear receptor NHR-88 0.0039 0.066 0.0657
Brugia malayi prostaglandin transporter 0.0019 0.0031 0.0028
Echinococcus granulosus histone acetyltransferase KAT2B 0.0097 0.252 0.5075
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0039 0.066 0.1323
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0021 0.0073 0.0142
Echinococcus granulosus Solute carrier organic anion transporter family 0.0019 0.0031 0.0056
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Schistosoma mansoni hypothetical protein 0.0025 0.0209 0.0333
Echinococcus multilocularis musashi 0.0019 0.0011 0.0013
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0042 0.0766 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0029 0.0356 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Schistosoma mansoni thyroid hormone receptor 0.0213 0.6207 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0174 0.4964 0.7997
Loa Loa (eye worm) acetyltransferase 0.01 0.261 0.261
Schistosoma mansoni steroid hormone receptor ad4bp 0.0039 0.066 0.1058
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0039 0.066 0.066
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0039 0.066 0.0657
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0042 0.0766 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0021 0.0073 0.0113
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0029 0.0356 0.5
Brugia malayi steroid hormone receptor 0.0039 0.066 0.0657
Echinococcus multilocularis lamin 0.0019 0.0011 0.0013
Schistosoma mansoni hypothetical protein 0.0033 0.0479 0.0768
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0033 0.0479 0.0477
Schistosoma mansoni RAR-like nuclear receptor 0.0039 0.066 0.1058
Echinococcus granulosus single minded 2 0.0025 0.021 0.0417
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Onchocerca volvulus 0.0019 0.0031 0.0427
Schistosoma mansoni intermediate filament proteins 0.0019 0.0011 0.0013
Echinococcus granulosus histone acetyltransferase KAT2B 0.0029 0.0356 0.0711
Schistosoma mansoni aryl hydrocarbon receptor 0.0034 0.0489 0.0783
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Loa Loa (eye worm) DR-78 0.0018 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Onchocerca volvulus 0.0019 0.0011 0.012
Brugia malayi hypothetical protein 0.0019 0.0031 0.0028
Brugia malayi hypothetical protein 0.0021 0.0073 0.007
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.066 0.0657
Onchocerca volvulus 0.0025 0.021 0.3152
Onchocerca volvulus Putative organic anion transporter 0.0019 0.0031 0.0427
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0042 0.0766 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0039 0.066 0.0657
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0018 0.0003 0.0003
Schistosoma mansoni nuclear hormone receptor 0.0039 0.066 0.1058
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.01 0.261 0.4202
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0039 0.066 1
Brugia malayi Nuclear hormone receptor-like 1 0.0185 0.5327 0.5325
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Giardia lamblia Histone acetyltransferase GCN5 0.0027 0.0278 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.4964 0.7997
Schistosoma mansoni hypothetical protein 0.0117 0.315 0.5073
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.01 0.261 0.4202
Echinococcus granulosus lamin dm0 0.0019 0.0011 0.0016
Brugia malayi hypoxia-induced factor 1 0.0104 0.2734 0.2732
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Echinococcus multilocularis thyroid hormone receptor alpha 0.0213 0.6207 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0025 0.0209 0.0416
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0039 0.066 0.1058
Brugia malayi hypothetical protein 0.0025 0.0209 0.0206
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0039 0.066 0.1323
Echinococcus granulosus ecdysone induced protein 78C 0.0039 0.066 0.1323
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0039 0.066 0.0657
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.066 0.1323
Echinococcus multilocularis survival motor neuron protein 1 0.0164 0.4627 0.7453
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0039 0.066 0.1323
Schistosoma mansoni organic anion transporter 0.0019 0.0031 0.0045
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0029 0.0356 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0029 0.0356 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0039 0.066 0.0657
Onchocerca volvulus Protein ultraspiracle homolog 0.0039 0.066 1
Echinococcus granulosus geminin 0.0117 0.315 0.6344
Loa Loa (eye worm) hypothetical protein 0.0021 0.0073 0.0073
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0039 0.066 0.1058
Loa Loa (eye worm) hypothetical protein 0.0021 0.0073 0.0073
Loa Loa (eye worm) hypoxia-induced factor 1 0.0104 0.2734 0.2734
Onchocerca volvulus Bile acid receptor homolog 0.0039 0.066 1
Schistosoma mansoni single-minded 0.0034 0.0489 0.0783
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0039 0.066 0.1058
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Echinococcus multilocularis ecdysone induced protein 78C 0.0039 0.066 0.1058
Echinococcus multilocularis FTZ F1 alpha 0.0039 0.066 0.1058
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0185 0.5327 0.5327
Echinococcus multilocularis lamin dm0 0.0019 0.0011 0.0013
Echinococcus granulosus lamin 0.0019 0.0011 0.0016
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0164 0.4627 0.4627
Trypanosoma cruzi MFS transporter, putative 0.0019 0.0031 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0039 0.066 0.1058
Brugia malayi Nuclear hormone receptor-like 1 0.0185 0.5327 0.5325
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0039 0.066 0.1058
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0332 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0019 0.0011 0.0011
Entamoeba histolytica acetyltransferase, GNAT family 0.0027 0.0278 1
Onchocerca volvulus 0.0019 0.0031 0.0427
Loa Loa (eye worm) hypothetical protein 0.0113 0.3012 0.3012
Loa Loa (eye worm) hypothetical protein 0.0021 0.0073 0.0073
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0039 0.066 0.1323
Onchocerca volvulus 0.0019 0.0031 0.0427
Onchocerca volvulus 0.0019 0.0031 0.0427
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0021 0.0073 0.0073
Echinococcus granulosus FTZ F1 alpha 0.0039 0.066 0.1323
Schistosoma mansoni organic anion transporter 0.0019 0.0031 0.0045
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0039 0.066 0.0657
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0039 0.066 0.1058
Schistosoma mansoni survival motor neuron protein 0.0033 0.0479 0.0768
Brugia malayi sodium-independent organic anion transporter family protein 0.0019 0.0031 0.0028
Brugia malayi hypothetical protein 0.0164 0.4627 0.4625
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Loa Loa (eye worm) nuclear receptor NHR-67 0.0018 0.0003 0.0003
Schistosoma mansoni retinoic acid receptor RXR 0.0039 0.066 0.1058
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Brugia malayi ecdysteroid receptor 0.0039 0.066 0.0657
Brugia malayi hypothetical protein 0.0021 0.0073 0.007
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0042 0.0766 1
Schistosoma mansoni lamin 0.0019 0.0011 0.0013
Onchocerca volvulus 0.0019 0.0011 0.012
Onchocerca volvulus Putative organic anion transporter 0.0019 0.0031 0.0427
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0042 0.0766 0.1229
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Brugia malayi Nuclear hormone receptor-like 1 0.0204 0.5913 0.5912
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0029 0.0356 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.066 0.0657
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Brugia malayi bHLH-PAS transcription factor 0.0025 0.021 0.0207
Schistosoma mansoni coup transcription factor 0.0039 0.066 0.1058
Echinococcus granulosus intermediate filament protein 0.0019 0.0011 0.0016
Schistosoma mansoni hypothetical protein 0.0117 0.315 0.5073
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Schistosoma mansoni lamin 0.0019 0.0011 0.0013
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0019 0.0031 0.0031
Brugia malayi photoreceptor-specific nuclear receptor 0.0039 0.066 0.0657
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.066 0.1323
Brugia malayi sodium-independent organic anion transporter family protein 0.0019 0.0031 0.0028
Brugia malayi acetyltransferase, GNAT family protein 0.01 0.261 0.2608
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0039 0.066 0.066
Schistosoma mansoni thyroid hormone receptor 0.0213 0.6207 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0042 0.0766 0.0763
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0037 0.0596 0.0596
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.066 0.0657
Brugia malayi sodium-independent organic anion transporter family protein 0.0019 0.0031 0.0028
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0025 0.0209 0.0333
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0019 0.0031 0.0045
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0042 0.0766 0.1229
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Echinococcus multilocularis geminin 0.0117 0.315 0.5073
Loa Loa (eye worm) hypothetical protein 0.0019 0.0031 0.0031
Brugia malayi Intermediate filament tail domain containing protein 0.0019 0.0011 0.0008
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0019 0.0031 0.0056
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0174 0.4964 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0039 0.066 0.1058
Brugia malayi PAS domain containing protein 0.0034 0.0489 0.0486
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.066 0.1058
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0039 0.066 0.1058
Brugia malayi intermediate filament protein 0.0019 0.0011 0.0008
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0021 0.0073 0.0113
Loa Loa (eye worm) intermediate filament protein 0.0019 0.0011 0.0011
Loa Loa (eye worm) nuclear hormone receptor 0.0018 0.0003 0.0003
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0039 0.066 0.066
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.066 0.0657
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -2.11 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = -1.87 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 0 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 2 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.27 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 51 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 98 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 1.44 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -3 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 51 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.01 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.97188 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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