Detailed information for compound 600412

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.212 | Formula: C20H21Cl4N3O
  • H donors: 3 H acceptors: 1 LogP: 6.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(CNCCCNc2[nH]c3ccccc3c(=O)c2C)c(c(c1)Cl)Cl.Cl
  • InChi: 1S/C20H20Cl3N3O.ClH/c1-12-19(27)15-5-2-3-6-17(15)26-20(12)25-8-4-7-24-11-13-9-14(21)10-16(22)18(13)23;/h2-3,5-6,9-10,24H,4,7-8,11H2,1H3,(H2,25,26,27);1H
  • InChiKey: FLDIUTVGHRGZFP-UHFFFAOYSA-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
Mycobacterium tuberculosis Possible short-chain dehydrogenase EphD 0.0004 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0796 0.0796
Mycobacterium leprae Probable oxidoreductase 0.0004 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Brugia malayi steroid hormone receptor 0.0008 0.0796 0.0796
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0044 1 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 1 1
Mycobacterium tuberculosis Probable short chain alcohol dehydrogenase/reductase 0.0004 0 0.5
Plasmodium vivax polyprenol reductase, putative 0.0044 1 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0796 0.0796
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0796 0.0796
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 0.0796 0.0796
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0044 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0796 0.0796
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0796 0.0796
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0796 0.0796
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0796 0.0796
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Mycobacterium leprae Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Mycobacterium tuberculosis Possible ketoacyl reductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0004 0 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0044 1 1
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0796 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0004 0 0.5
Echinococcus granulosus synaptic glycoprotein sc2 0.0044 1 1
Brugia malayi nuclear receptor NHR-88 0.0008 0.0796 0.0796
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0796 0.0796
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0796 0.0796
Mycobacterium leprae PROBABLE SHORT CHAIN ALCOHOL DEHYDROGENASE/REDUCTASE 0.0004 0 0.5
Onchocerca volvulus 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Onchocerca volvulus 0.0008 0.0796 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.0044 1 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0044 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0796 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0796 0.0796
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0044 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0796 0.0796
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0796 0.0796
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0796 0.0796
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0796 0.0796
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0044 1 1
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0004 0 0.5
Mycobacterium tuberculosis Probable shortchain dehydrogenase 0.0004 0 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0796 0.0796
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Mycobacterium tuberculosis Possible fatty acyl-CoA reductase 0.0004 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0796 0.0796
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Mycobacterium ulcerans hypothetical protein 0.0044 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0004 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0796 0.0796
Brugia malayi ecdysteroid receptor 0.0008 0.0796 0.0796
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 1 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0044 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0796 0.0796
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0796 0.0796
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Possible oxidoreductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0004 0 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0044 1 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0796 0.0796
Schistosoma mansoni coup transcription factor 0.0008 0.0796 0.0796
Giardia lamblia Synaptic glycoprotein SC2 0.0044 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0796 0.0796
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Possible multi-functional enzyme with acyl-CoA-reductase activity AcrA1 0.0004 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0004 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Mycobacterium leprae Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0796 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0796 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0004 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0796 0.0796
Plasmodium falciparum polyprenol reductase, putative 0.0044 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0796 0.0796
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0796 0.0796
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0796 0.0796
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0796 0.0796
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0796 0.0796
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0044 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0796 0.0796
Onchocerca volvulus Bile acid receptor homolog 0.0008 0.0796 0.0796
Mycobacterium leprae ROBABLE SHORT-CHAIN TYPE DEHYDROGENASE/REDUCTASE 0.0004 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0796 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0796 0.0796
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0796 0.0796
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0796 0.0796
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Probable short-chain dehydrogenase/reductase 0.0004 0 0.5
Mycobacterium tuberculosis Decaprenylphosphoryl-D-2-keto erythro pentose reductase 0.0004 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0004 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0796 0.0796
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Possible iron-regulated short-chain dehydrogenase/reductase 0.0004 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0796 0.0796
Brugia malayi nuclear hormone receptor 0.0008 0.0796 0.0796
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Mycobacterium tuberculosis Probable short-chain type oxidoreductase 0.0004 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 0.0796 0.0796
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0004 0 0.5
Entamoeba histolytica hypothetical protein 0.0044 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0796 0.0796
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0796 0.0796
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0796 0.0796

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 8.22 % 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) = 9.36 % 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) = 10.55 % 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) = 35 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 86 % 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) = 100 % 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) = 8.53 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 35 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 86 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 101 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.5 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.31371 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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