Detailed information for compound 683603

Basic information

Technical information
  • TDR Targets ID: 683603
  • Name: methyl 4-[[2-[[4-amino-6-[(4-methylphenyl)met hyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl ]amino]benzoate
  • MW: 439.488 | Formula: C21H21N5O4S
  • H donors: 2 H acceptors: 3 LogP: 2.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)CSc1nnc(c(=O)n1N)Cc1ccc(cc1)C
  • InChi: 1S/C21H21N5O4S/c1-13-3-5-14(6-4-13)11-17-19(28)26(22)21(25-24-17)31-12-18(27)23-16-9-7-15(8-10-16)20(29)30-2/h3-10H,11-12,22H2,1-2H3,(H,23,27)
  • InChiKey: SLUXYOJFJVFGJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester
  • 4-[[2-[[4-amino-5-keto-6-(4-methylbenzyl)-1,2,4-triazin-3-yl]thio]acetyl]amino]benzoic acid methyl ester
  • methyl 4-[2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]ethanoylamino]benzoate

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
Echinococcus granulosus microtubule associated protein 2 0.0676 0.846 1
Echinococcus granulosus Protein patched homolog 1 0.0041 0.02 0.0135
Schistosoma mansoni hypothetical protein 0.0047 0.0277 0.0226
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.1455 0.1381
Mycobacterium ulcerans polyketide synthase MbtD 0.0056 0.0387 0.1149
Echinococcus granulosus tumor protein p63 0.0331 0.397 0.4637
Mycobacterium ulcerans Type I modular polyketide synthase 0.0181 0.2023 0.6312
Leishmania major pyruvate kinase 0.0033 0.0087 0.181
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.02 0.3965
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0193 0.2169 0.6776
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0046 0.0254 0.0637
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0146 0.1561 0.4886
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.02 0.0135
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0659 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0917 0.247
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0087 0.0175
Mycobacterium leprae Polyketide synthase Pks13 0.0271 0.319 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0315 0.023
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0936 0.1014
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0056 0.0387 0.1149
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0046 0.0254 0.2926
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0146 0.1561 0.4856
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.0087 0.0154
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0181 0.2023 0.6312
Mycobacterium ulcerans pyruvate kinase 0.0033 0.0087 0.02
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0193 0.2169 0.6776
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0193 0.2169 0.6794
Schistosoma mansoni microtubule-associated protein tau 0.0676 0.846 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0046 0.0254 0.3859
Mycobacterium ulcerans polyketide synthase 0.0193 0.2169 0.6776
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0271 0.319 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0046 0.0254 0.056
Loa Loa (eye worm) hypothetical protein 0.0102 0.0984 0.2656
Mycobacterium tuberculosis Probable thioesterase TesA 0.0151 0.1629 0.5069
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0046 0.0254 0.0169
Loa Loa (eye worm) hypothetical protein 0.0232 0.2676 0.7335
Mycobacterium ulcerans thioesterase 0.0151 0.1629 0.5069
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0073 0.0616 0.1871
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0176 0.195 0.6084
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0148 0.1592 0.4954
Mycobacterium tuberculosis Hypothetical protein 0.0055 0.0373 0.1102
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0277 0.0615
Trypanosoma brucei pyruvate kinase 1 0.0033 0.0087 0.2741
Schistosoma mansoni survival motor neuron protein 0.0047 0.0277 0.0226
Echinococcus multilocularis protein patched 0.0041 0.02 0.0114
Brugia malayi Cytochrome P450 family protein 0.0059 0.0426 0.0978
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0193 0.2169 0.6776
Brugia malayi Probable ClpP-like protease 0.0077 0.0659 0.1544
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0193 0.2169 0.6776
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0046 0.0254 0.02
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0315 0.092
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0659 0.2052
Echinococcus multilocularis expressed conserved protein 0.0091 0.0841 0.076
Onchocerca volvulus 0.0322 0.386 0.9849
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0087 0.0175
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0917 0.0991
Plasmodium vivax pyruvate kinase, putative 0.0033 0.0087 0.132
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.2676 0.3093
Mycobacterium leprae Probable pyruvate kinase PykA 0.0033 0.0087 0.0257
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0373 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0087 0.0175
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0181 0.2023 0.486
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0005 0.0078
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0046 0.0254 0.3859
Toxoplasma gondii type I fatty acid synthase 0.0028 0.0024 0.0086
Toxoplasma gondii type I fatty acid synthase, putative 0.0194 0.2182 1
Mycobacterium tuberculosis Conserved protein 0.0055 0.0373 0.1102
Toxoplasma gondii type I fatty acid synthase, putative 0.0129 0.1342 0.6144
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0271 0.319 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.0087 0.0154
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0118 0.1193 0.5459
Brugia malayi AMP-binding enzyme family protein 0.0176 0.1956 0.4699
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0033 0.0087 0.0199
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0044 0.0238 0.0678
Mycobacterium ulcerans fatty acid synthase Fas 0.0057 0.0403 0.1198
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0917 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0917 0.0837
Schistosoma mansoni hypothetical protein 0.004 0.0181 0.0112
Schistosoma mansoni hypothetical protein 0.004 0.0181 0.0112
Mycobacterium ulcerans polyketide synthase Pks9 0.012 0.1223 0.3787
Echinococcus multilocularis tumor protein p63 0.0331 0.397 0.3917
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0181 0.2023 0.6334
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0659 0.0683
Loa Loa (eye worm) hypothetical protein 0.0048 0.0292 0.0742
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.0087 0.0376
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0046 0.0254 1
Mycobacterium ulcerans thioesterase TesA 0.0151 0.1629 0.5069
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0176 0.1956 0.6103
Brugia malayi hypothetical protein 0.0232 0.2676 0.645
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0146 0.1561 0.4856
Loa Loa (eye worm) hypothetical protein 0.0028 0.0024 0.0000034371
Leishmania major hypothetical protein, conserved 0.0055 0.0373 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0193 0.2169 0.6794
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0917 0.2171
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0344 0.4137 1
Mycobacterium ulcerans polyketide synthase 0.0181 0.2023 0.6312
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0046 0.0254 0.0728
Onchocerca volvulus 0.0047 0.0277 0.0495
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0103 0.1004 0.3095
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 1
Brugia malayi AMP-binding enzyme family protein 0.0057 0.04 0.0914
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0659 0.3003
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.1455 0.1635
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0659 0.0683
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.2676 0.2612
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0093 0.0867 0.3961
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0315 0.0973
Giardia lamblia Methyltransferase like 2 0.0055 0.0373 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.013 0.1358 0.4212
Loa Loa (eye worm) hypothetical protein 0.0028 0.0024 0.0000034371
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0181 0.2023 0.6312
Echinococcus granulosus expressed conserved protein 0.0091 0.0841 0.09
Onchocerca volvulus 0.0176 0.1956 0.488
Mycobacterium ulcerans polyketide synthase MbtC 0.0046 0.0254 0.0728
Loa Loa (eye worm) pyruvate kinase 0.0033 0.0087 0.0175
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0046 0.0254 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0087 0.2741
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0181 0.2023 0.6312
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0292 0.0245
Loa Loa (eye worm) hypothetical protein 0.0306 0.364 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.0087 0.2741
Loa Loa (eye worm) acyl carrier protein 0.0083 0.0747 0.2001
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0176 0.1956 0.5344
Schistosoma mansoni hypothetical protein 0.004 0.0181 0.0112
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0046 0.0254 1
Schistosoma mansoni hypothetical protein 0.004 0.0181 0.0112
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.012 0.1223 0.3787
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.02 0.0488
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0005 0.0078
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0193 0.2169 0.6794
Schistosoma mansoni patched 1 0.0041 0.02 0.0135
Brugia malayi Methyltransferase-like protein 4 0.0055 0.0373 0.0849
Schistosoma mansoni methyltransferase-related 0.0055 0.0373 0.0341
Brugia malayi CHE-14 protein 0.0041 0.02 0.0429
Mycobacterium ulcerans Type I modular polyketide synthase 0.0181 0.2023 0.6312
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0176 0.195 0.6084
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0426 0.1113
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0057 0.0403 0.1198
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.012 0.1223 0.3823
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0046 0.0254 0.02
Plasmodium falciparum pyruvate kinase 0.0033 0.0087 0.132
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0659 0.3003
Loa Loa (eye worm) hypothetical protein 0.0041 0.02 0.0488
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0181 0.2023 0.6334
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 0.2005
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0046 0.0254 0.1144
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.02 0.0114
Loa Loa (eye worm) hypothetical protein 0.0077 0.0659 0.1756
Onchocerca volvulus Fatty acid synthase homolog 0.0327 0.3918 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0062 0.0473 0.1419
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0193 0.2169 0.6776
Mycobacterium ulcerans Type I modular polyketide synthase 0.0181 0.2023 0.6312
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0271 0.319 1
Echinococcus multilocularis microtubule associated protein 2 0.0676 0.846 0.8446
Loa Loa (eye worm) fatty acid synthase 0.0179 0.1991 0.544
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0659 0.0577
Echinococcus multilocularis protein dispatched 1 0.0047 0.0276 0.0191
Leishmania major pyruvate kinase 0.0033 0.0087 0.181
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0315 0.0273
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0659 0.2005
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0057 0.0403 0.125
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0315 0.092
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0181 0.2023 0.6312
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0046 0.0254 0.0728
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0046 0.0254 0.6602
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0151 0.1629 0.5098
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0028 0.0024 0.0059
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.0087 0.2741
Onchocerca volvulus 0.0048 0.0292 0.0536
Loa Loa (eye worm) hypothetical protein 0.0051 0.0321 0.0823

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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