Detailed information for compound 709748

Basic information

Technical information
  • TDR Targets ID: 709748
  • Name: 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4 -prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylp henyl)acetamide
  • MW: 485.397 | Formula: C22H21BrN4O2S
  • H donors: 1 H acceptors: 4 LogP: 4.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)c2ccc(cc2)Br)nnc1CC(=O)Nc1ccccc1C
  • InChi: 1S/C22H21BrN4O2S/c1-3-12-27-20(13-21(29)24-18-7-5-4-6-15(18)2)25-26-22(27)30-14-19(28)16-8-10-17(23)11-9-16/h3-11H,1,12-14H2,2H3,(H,24,29)
  • InChiKey: LHWRHMQSDWETNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-allyl-5-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
  • 2-[4-allyl-5-[[2-(4-bromophenyl)-2-oxoethyl]thio]-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
  • 2-[4-allyl-5-[[2-(4-bromophenyl)-2-keto-ethyl]thio]-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
  • 2-[5-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)ethanamide
  • STK197772

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 leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.6172 0.6172
Toxoplasma gondii type I fatty acid synthase, putative 0.0027 0.2646 0.2112
Mycobacterium ulcerans polyketide synthase 0.0027 0.2646 0.2646
Mycobacterium leprae Polyketide synthase Pks13 0.0038 0.4175 0.4175
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 1 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.2426 0.2426
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.2194 0.3554
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0049 0.5593 0.4355
Mycobacterium ulcerans thioesterase 0.0021 0.1836 0.1836
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.1407 0.0783
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0038 0.4175 0.6765
Onchocerca volvulus 0.0045 0.5045 0.9285
Loa Loa (eye worm) fatty acid synthase 0.0025 0.2379 0.1965
Loa Loa (eye worm) hypothetical protein 0.0043 0.4831 0.455
Mycobacterium ulcerans polyketide synthase 0.0026 0.2426 0.2426
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.2646 0.4287
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 1 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0319 0.0517
Mycobacterium ulcerans thioesterase TesA 0.0021 0.1836 0.1836
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0028 0.2717 0.2717
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 1 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.1836 0.2975
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 1 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0046 0.5265 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.1735 0.1735
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.2426 0.2426
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.2426 0.2426
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.1836 0.1836
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.2646 0.2646
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.2426 0.2426
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.2426 0.2426
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.2194 0.1769
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.143 0.2317
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0038 0.4175 0.6765
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.2318 0.3755
Toxoplasma gondii hypothetical protein 0.0028 0.2717 0.2189
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.1183 0.0544
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.2426 0.2426
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.2426 0.3931
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 1 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0027 0.2646 0.4287
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0027 0.2646 0.2646
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.1735 0.1735
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.2318 0.3755
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0027 0.2646 0.2646
Mycobacterium ulcerans polyketide synthase Pks13 0.0038 0.4175 0.4175
Mycobacterium leprae Probable polyketide synthase Pks1 0.0027 0.2646 0.2646
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0105 0.017
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.1735 0.1735
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.6172 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0871 0.0375
Mycobacterium ulcerans polyketide synthase Pks9 0.0017 0.1228 0.1228
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.2426 0.3931
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.6172 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.2426 0.0298
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0017 0.1228 0.1228
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.2426 0.3931
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.1781 0.2886
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0017 0.1228 0.1228
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0027 0.2646 0.4287
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.2646 0.2646
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.09 0.1458
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 1 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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