Detailed information for compound 1838061

Basic information

Technical information
  • TDR Targets ID: 1838061
  • Name: 2-chloro-5-[[(2E)-2-(1-nitro-2-prop-2-enylsul fanylethylidene)imidazolidin-1-yl]methyl]pyri dine
  • MW: 340.828 | Formula: C14H17ClN4O2S
  • H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSC/C(=C\1/NCCN1Cc1ccc(nc1)Cl)/[N+](=O)[O-]
  • InChi: 1S/C14H17ClN4O2S/c1-2-7-22-10-12(19(20)21)14-16-5-6-18(14)9-11-3-4-13(15)17-8-11/h2-4,8,16H,1,5-7,9-10H2/b14-12+
  • InChiKey: XNNITCDRXFJLRB-WYMLVPIESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[(2E)-2-(2-allylsulfanyl-1-nitro-ethylidene)imidazolidin-1-yl]methyl]-2-chloro-pyridine
  • 5-[[(2E)-2-[2-(allylthio)-1-nitroethylidene]-1-imidazolidinyl]methyl]-2-chloropyridine
  • 5-[[(2E)-2-[2-(allylthio)-1-nitro-ethylidene]imidazolidin-1-yl]methyl]-2-chloro-pyridine
  • 2-chloro-5-[[(2E)-2-(1-nitro-2-prop-2-enylsulfanyl-ethylidene)imidazolidin-1-yl]methyl]pyridine

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 Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0153 0.4464 0.5935
Mycobacterium ulcerans thioesterase TesA 0.0132 0.3641 0.4813
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.012 0.2522
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.004 0.0041 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.1745 0.1976
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0154 0.4482 0.5959
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.004 0.0041 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0163 0.4848 0.6426
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0049 0.0407 0.0541
Mycobacterium ulcerans Type I modular polyketide synthase 0.0153 0.4464 0.5912
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0153 0.4464 0.5688
Toxoplasma gondii type I fatty acid synthase, putative 0.0113 0.289 0.5927
Mycobacterium leprae Probable polyketide synthase Pks1 0.0163 0.4848 0.6229
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0132 0.3641 0.4527
Brugia malayi AMP-binding enzyme family protein 0.0049 0.039 0.035
Schistosoma mansoni methyltransferase-related 0.0048 0.0352 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.012 0.0079
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0153 0.4464 0.5935
Mycobacterium ulcerans thioesterase 0.0132 0.3641 0.4813
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.005 0.0431 0.0574
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0148 0.4266 0.5671
Mycobacterium ulcerans polyketide synthase MbtD 0.0049 0.039 0.0467
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0148 0.4266 0.4897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.012 0.2522
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0122 0.3256 0.4298
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.004 0.0041 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.005 0.0431 0.0522
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0163 0.4848 0.6445
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0122 0.3256 0.3984
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.012 0.0091
Toxoplasma gondii type I fatty acid synthase, putative 0.0163 0.4848 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0153 0.4464 0.5912
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0114 0.2931 0.3896
Mycobacterium ulcerans Type I modular polyketide synthase 0.0153 0.4464 0.5912
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0124 0.3337 0.4437
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0153 0.4464 0.5912
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.012 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0122 0.3256 0.4298
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0163 0.4848 0.6426
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.012 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0103 0.25 0.5115
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0154 0.4482 0.5959
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0153 0.4464 0.5935
Mycobacterium tuberculosis Hypothetical protein 0.0048 0.0352 0.0468
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0352 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0286 0.9634 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0163 0.4848 0.6445
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.004 0.0041 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.01 0.237 0.3113
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0163 0.4848 0.6445
Loa Loa (eye worm) fatty acid synthase 0.0157 0.459 0.5273
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.012 1
Mycobacterium ulcerans polyketide synthase Pks9 0.01 0.237 0.3113
Brugia malayi Methyltransferase-like protein 4 0.0048 0.0352 0.0312
Loa Loa (eye worm) acyl carrier protein 0.0073 0.1332 0.1497
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.004 0.0041 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0232 0.7522 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0163 0.4848 0.6229
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0049 0.039 0.0519
Mycobacterium tuberculosis Conserved protein 0.0048 0.0352 0.0468
Giardia lamblia Methyltransferase like 2 0.0048 0.0352 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.01 0.237 0.2734
Mycobacterium leprae Polyketide synthase Pks13 0.0232 0.7522 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0064 0.099 0.1316
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0153 0.4464 0.4441
Mycobacterium ulcerans polyketide synthase 0.0163 0.4848 0.6426
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.004 0.0041 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.8668 1
Onchocerca volvulus 0.0276 0.925 0.9285
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.012 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0132 0.3641 0.4841
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.004 0.0041 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.008 0.1614 0.3272
Mycobacterium ulcerans polyketide synthase Pks13 0.0232 0.7522 1
Mycobacterium ulcerans polyketide synthase 0.0153 0.4464 0.5912
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0232 0.7522 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0153 0.4464 0.5688
Leishmania major hypothetical protein, conserved 0.0048 0.0352 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.012 0.2522
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0163 0.4848 0.6229
Brugia malayi AMP-binding enzyme family protein 0.0148 0.4266 0.4242
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.009 0.2004 0.2665

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) > 1000 mg kg-1 Acute toxicity in po dosed Mus musculus ICR (mouse) assessed as mortality measured after 14 days 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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