Detailed information for compound 606200

Basic information

Technical information
  • TDR Targets ID: 606200
  • Name: 3-prop-2-enyl-2-[3-(3-prop-2-enyl-1,3-benzoth iazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol -3-ium
  • MW: 389.556 | Formula: C23H21N2S2+
  • H donors: 0 H acceptors: 0 LogP: 7.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1/c(=C/C=C/c2sc3c([n+]2CC=C)cccc3)/sc2c1cccc2
  • InChi: 1S/C23H21N2S2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h3-15H,1-2,16-17H2/q+1
  • InChiKey: QHFLVMNSPJMLJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-prop-2-enyl-2-[(E,3Z)-3-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
  • 3-allyl-2-[(E,3Z)-3-(3-allyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
  • 3-allyl-2-[3-(3-allyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
  • 3-Allyl-2-(3-(3-allylbenzothiazol-2(3H)-ylidene)prop-1-enyl)benzothiazolium iodide
  • EINECS 251-902-8

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 0.0025 0.153 0.581
Loa Loa (eye worm) hypothetical protein 0.0027 0.1716 0.1693
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0594 0.0567
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.3321 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.1384 0.5254
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0713 0.4056
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.1158 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1669 0.6337
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.1716 0.1693
Mycobacterium ulcerans thioesterase TesA 0.0021 0.1158 0.4398
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0466 0.2591
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0201 0.0765
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.1669 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.1094 0.4155
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0887 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0775 0.2941
Loa Loa (eye worm) hypothetical protein 0.0012 0.0421 0.0394
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0713 0.4056
Schistosoma mansoni hypothetical protein 0.0016 0.0713 0.2944
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.1669 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0713 0.0687
Loa Loa (eye worm) hypothetical protein 0.0042 0.3048 0.3028
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.3767 0.375
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.153 0.581
Loa Loa (eye worm) hypothetical protein 0.0026 0.1672 0.1649
Loa Loa (eye worm) hypothetical protein 0.0013 0.0466 0.0439
Schistosoma mansoni hypothetical protein 0.0016 0.0713 0.2944
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.153 0.581
Mycobacterium ulcerans polyketide synthase 0.0026 0.1669 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.1462 0.5551
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.1669 0.6337
Schistosoma mansoni lamin 0.0027 0.1716 0.7259
Mycobacterium ulcerans polyketide synthase 0.0025 0.153 0.581
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0713 0.0687
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0775 0.2941
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0066 0.0251
Echinococcus multilocularis lamin dm0 0.0027 0.1716 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.1716 0.7259
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1669 0.6337
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0713 0.0687
Mycobacterium ulcerans thioesterase 0.0021 0.1158 0.4398
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.2354 0.2332
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0325 0.0298
Loa Loa (eye worm) hypothetical protein 0.0012 0.0421 0.0394
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.153 0.1507
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.1124 0.4267
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0594 0.0567
Brugia malayi intermediate filament protein 0.0027 0.1716 0.1693
Loa Loa (eye worm) hypothetical protein 0.0016 0.0713 0.0687
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0568 0.2155
Schistosoma mansoni hypothetical protein 0.0034 0.2354 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.1716 0.1693
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.2634 1
Onchocerca volvulus 0.0027 0.1716 0.1716
Echinococcus multilocularis GPCR, family 2 0.0016 0.0713 0.4056
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.3528 0.351
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.153 0.581
Echinococcus multilocularis lamin 0.0027 0.1716 1
Echinococcus granulosus lamin dm0 0.0027 0.1716 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.153 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.153 0.581
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0713 0.4056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.153 0.581
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.3767 0.375
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0775 0.2941
Loa Loa (eye worm) hypothetical protein 0.0014 0.0549 0.0523
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.2634 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.1462 0.5551
Loa Loa (eye worm) transcription factor SMAD2 0.0119 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.2354 0.2332
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.2634 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.1669 0.6337
Schistosoma mansoni lamin 0.0027 0.1716 0.7259
Echinococcus granulosus GPCR family 2 0.0016 0.0713 0.4056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.1094 0.4155
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0713 0.4056
Loa Loa (eye worm) hypothetical protein 0.005 0.3767 0.375
Onchocerca volvulus 0.0043 0.3183 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.1094 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0902 0.3424
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0466 0.2591
Loa Loa (eye worm) fatty acid synthase 0.0024 0.1501 0.1477
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.1669 0.6337
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1384 0.136
Echinococcus granulosus intermediate filament protein 0.0027 0.1716 1
Onchocerca volvulus 0.0027 0.1716 0.1716
Schistosoma mansoni hypothetical protein 0.0016 0.0713 0.2944
Echinococcus granulosus lamin 0.0027 0.1716 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.3767 0.375
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1669 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.1669 0.6337
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.2634 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.1716 0.1693
Echinococcus multilocularis musashi 0.0027 0.1716 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.153 0.581
Schistosoma mansoni hypothetical protein 0.0016 0.0713 0.2944
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.1158 0.4398
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0747 0.2574
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.153 0.581
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.1384 0.136

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.2918 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.2918 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 2.032 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 2.032 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.07692 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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