Detailed information for compound 1650270

Basic information

Technical information
  • TDR Targets ID: 1650270
  • Name: 2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6- trioxo-1,3-diazinan-5-yl)hex-5-enamide
  • MW: 446.626 | Formula: C16H10Cl3N3O6
  • H donors: 3 H acceptors: 6 LogP: 1.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(=O)C(=O)Nc1cc(Cl)c(cc1Cl)Cl)/C=C/C1C(=O)NC(=O)NC1=O
  • InChi: 1S/C16H10Cl3N3O6/c17-8-4-10(19)11(5-9(8)18)20-15(27)12(24)3-6(23)1-2-7-13(25)21-16(28)22-14(7)26/h1-2,4-5,7H,3H2,(H,20,27)(H2,21,22,25,26,28)/b2-1+
  • InChiKey: IWIVOMPOQUWQBO-OWOJBTEDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hex-5-enamide
  • 2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxohexahydropyrimidin-5-yl)hex-5-enamide
  • (E)-2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxohexahydropyrimidin-5-yl)hex-5-enamide
  • 2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxo-5-hexahydropyrimidinyl)hex-5-enamide
  • (E)-2,4-dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxo-5-hexahydropyrimidinyl)hex-5-enamide
  • (E)-2,4-diketo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-triketohexahydropyrimidin-5-yl)hex-5-enamide
  • 2,4-diketo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-triketohexahydropyrimidin-5-yl)hex-5-enamide
  • NCI60_014214
  • 2,4-Dioxo-N-(2,4,5-trichlorophenyl)-6-(2,4,6-trioxohexahydro-5-pyrimidinyl)-5-hexenamide
  • AIDS-137545
  • AIDS137545
  • NSC642012

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) AMP-binding enzyme family protein 0.0007 0.0004 0.0004
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0129 0.8518
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0074 0.5587
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.0558 0.0554
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0074 0.6416
Loa Loa (eye worm) hypothetical protein 0.0152 0.0594 0.0595
Echinococcus granulosus expressed conserved protein 0.0094 0.0358 0.0354
Echinococcus granulosus geminin 0.0173 0.0679 0.0675
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0004 0.0324
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0074 0.1835
Loa Loa (eye worm) hypothetical protein 0.01 0.0383 0.0384
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0129 0.0125
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0004 0.0357
Onchocerca volvulus 0.0007 0.0004 0.0404
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0004 0.0357
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0113 1
Schistosoma mansoni protein kinase 0.246 1 1
Schistosoma mansoni protein kinase 0.246 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0744 0.3009 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.0594 0.0595
Loa Loa (eye worm) hypothetical protein 0.0741 0.2994 0.2998
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0049 0.3588
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0004 0.0357
Plasmodium vivax acetyl-CoA synthetase, putative 0.0007 0.0004 0.0854
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0113 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0074 0.6544
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0074 0.5587
Loa Loa (eye worm) hypothetical protein 0.2456 0.9985 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0129 0.0125
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.015 0.0146
Schistosoma mansoni hypothetical protein 0.0041 0.0144 0.014
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0074 0.6416
Echinococcus multilocularis protein patched 0.0043 0.015 0.0146
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.0383 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.246 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0074 0.0074
Echinococcus multilocularis protein dispatched 1 0.0049 0.0175 0.0171
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0129 0.0125
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0074 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0045 0.3972
Loa Loa (eye worm) hypothetical protein 0.0053 0.019 0.019
Onchocerca volvulus 0.0007 0.0004 0.0404
Loa Loa (eye worm) hypothetical protein 0.0031 0.0103 0.0103
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0074 0.6544
Schistosoma mansoni hypothetical protein 0.0041 0.0144 0.014
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0004 0.0004
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0007 0.0004 0.0854
Echinococcus multilocularis apoptotic protease activating factor 1 0.0031 0.0103 0.0099
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0074 0.5587
Brugia malayi CHE-14 protein 0.0043 0.015 0.015
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0004 0.0357
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0049 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0004 0.0004
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0744 0.3009 0.3013
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0004 0.0357
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0004 0.0324
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0129 0.0414
Echinococcus multilocularis caspase 2 0.0031 0.0103 0.0099
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0129 1
Onchocerca volvulus Cell death protein 3 homolog 0.0031 0.0103 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0004 0.0357
Echinococcus multilocularis muscleblind protein 1 0.0152 0.0594 0.059
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0129 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0129 0.8518
Loa Loa (eye worm) hypothetical protein 0.0031 0.0103 0.0103
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.0383 0.0383
Onchocerca volvulus 0.0031 0.0103 1
Schistosoma mansoni hypothetical protein 0.0041 0.0144 0.014
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0004 0.0004
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.0558 0.0554
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.0389 0.0385
Echinococcus granulosus caspase 2 0.0031 0.0103 0.0099
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.015 0.0146
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.246 1 1
Loa Loa (eye worm) inositol-1 0.0038 0.0129 0.0129
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0004 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.015 1
Schistosoma mansoni caspase-7 (C14 family) 0.0031 0.0103 0.0099
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0074 0.5587
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0024 0.0074 0.0074
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0004 0.0357
Schistosoma mansoni inositol monophosphatase 0.0038 0.0129 0.0125
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0744 0.3009 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0074 0.5587
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0074 0.5587
Echinococcus granulosus muscleblind protein 0.0152 0.0594 0.059
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0129 0.8518
Echinococcus granulosus apoptotic protease activating factor 1 0.0031 0.0103 0.0099
Brugia malayi Inositol-1 0.0038 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0049
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0004 0.0004
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0074 0.5587
Schistosoma mansoni patched 1 0.0043 0.015 0.0146
Brugia malayi Cell death protein 3 precursor 0.0031 0.0103 0.0103
Loa Loa (eye worm) oxidoreductase 0.0007 0.0004 0.0004
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0129 1
Echinococcus multilocularis expressed conserved protein 0.0094 0.0358 0.0354
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0049
Echinococcus multilocularis muscleblind protein 0.0152 0.0594 0.059
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0004 0.0324
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0129 0.3284
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0045 0.3972
Echinococcus granulosus Protein patched homolog 1 0.0043 0.015 0.0146
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0074 0.0074
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0004 0.0004
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0049 0.433
Schistosoma mansoni hypothetical protein 0.0025 0.0076 0.0072
Loa Loa (eye worm) hypothetical protein 0.0007 0.0004 0.0004
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0031 0.0103 0.0099
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0004 0.0357
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0049 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0129 0.0414
Brugia malayi hypothetical protein 0.0031 0.0103 0.0103
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0074 0.5587
Onchocerca volvulus 0.0007 0.0004 0.0404
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.0383 0.0379
Brugia malayi Muscleblind-like protein 0.0152 0.0594 0.0594
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0074 0.1835
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0049 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.015 0.0151
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0129 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0074 0.0074
Schistosoma mansoni hypothetical protein 0.0173 0.0679 0.0675
Onchocerca volvulus 0.0024 0.0074 0.7138
Loa Loa (eye worm) hypothetical protein 0.0024 0.0074 0.0074
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0074 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0045 0.3972
Schistosoma mansoni hypothetical protein 0.0041 0.0144 0.014
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0074 0.0074
Schistosoma mansoni hypothetical protein 0.0173 0.0679 0.0675
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0004 0.0357
Onchocerca volvulus 0.0007 0.0004 0.0404
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0007 0.0004 0.0004
Echinococcus multilocularis geminin 0.0173 0.0679 0.0675
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0045 0.3972
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0074 0.1835
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.0383 0.0379
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0129 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.0074 0.5587
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0004 0.0357
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0049
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.015 0.0151
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0004 0.0357

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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