Detailed information for compound 982746

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.682 | Formula: C15H9Cl3N4O2S
  • H donors: 2 H acceptors: 3 LogP: 4.2 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)S(=O)(=O)c1c(N2c2ccc(c(c2)Cl)Cl)[nH]nc1N
  • InChi: 1S/C15H9Cl3N4O2S/c16-7-1-4-11-12(5-7)25(23,24)13-14(19)20-21-15(13)22(11)8-2-3-9(17)10(18)6-8/h1-6H,(H3,19,20,21)
  • InChiKey: KMWGNZMHKCXMBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 mothers against decapentaplegic 2 0.0015 0.0041 0.0134
Loa Loa (eye worm) transcription factor SMAD2 0.0486 0.7417 0.7412
Schistosoma mansoni smad 0.0033 0.0327 0.0483
Brugia malayi hypothetical protein 0.0018 0.0084 0.0044
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.0188 0.4065
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0055 0.0912
Schistosoma mansoni smad1 5 8 and 0.0033 0.0327 0.0483
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0597 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0188 0.2859
Brugia malayi hypothetical protein 0.0027 0.0235 0.0195
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.0597 0.088
Loa Loa (eye worm) RNA binding protein 0.019 0.2782 0.2767
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0163 0.0123
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.0081 0.0993
Echinococcus granulosus smad 0.0033 0.0327 0.1079
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0327 0.1079
Brugia malayi isocitrate dehydrogenase 0.005 0.0597 0.0558
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0212 0.3271
Schistosoma mansoni hypothetical protein 0.0206 0.3033 0.4477
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0188 0.2859
Schistosoma mansoni hypothetical protein 0.0206 0.3033 0.4477
Schistosoma mansoni Smad4 0.0015 0.0041 0.006
Schistosoma mansoni tar DNA-binding protein 0.019 0.2782 0.4106
Loa Loa (eye worm) hypothetical protein 0.0445 0.6775 0.6769
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0327 0.1079
Brugia malayi RNA recognition motif domain containing protein 0.019 0.2782 0.2753
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0019 0.0114 0.172
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.0597 0.1967
Schistosoma mansoni tar DNA-binding protein 0.019 0.2782 0.4106
Echinococcus multilocularis GPCR, family 2 0.0206 0.3033 1
Onchocerca volvulus 0.0023 0.0163 0.2712
Echinococcus granulosus Smad4 0.0033 0.0327 0.1079
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0212 0.3271
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.0492 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.3033 0.3019
Brugia malayi latrophilin 2 splice variant baaae 0.0445 0.6775 0.6762
Brugia malayi MH2 domain containing protein 0.0486 0.7417 0.7407
Brugia malayi Smad1 0.0033 0.0327 0.0288
Brugia malayi MH2 domain containing protein 0.0033 0.0327 0.0288
Schistosoma mansoni tar DNA-binding protein 0.019 0.2782 0.4106
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0327 0.0483
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0125 0.2064
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0206 0.3033 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.019 0.2782 0.2767
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0327 0.1079
Echinococcus multilocularis mothers against decapentaplegic 2 0.0015 0.0041 0.0134
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0597 1
Onchocerca volvulus 0.0042 0.0469 0.9479
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0212 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0019 0.0114 0.014
Schistosoma mansoni glutaminase 0.0264 0.3943 0.5819
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0041 0.0019
Brugia malayi RNA binding protein 0.019 0.2782 0.2753
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.0375 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.005 0.0597 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.0597 0.0576
Brugia malayi MH1 domain containing protein 0.0033 0.0327 0.0288
Loa Loa (eye worm) hypothetical protein 0.0041 0.0446 0.0425
Schistosoma mansoni Smad4 0.0033 0.0327 0.0483
Schistosoma mansoni hypothetical protein 0.0206 0.3033 0.4477
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0212 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0119 0.1652
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0597 0.1967
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.0176 0.2656
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0327 0.1079
Echinococcus granulosus tar DNA binding protein 0.019 0.2782 0.9172
Brugia malayi MH1 domain containing protein 0.0018 0.0096 0.0055
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0212 0.0391
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.0597 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.0527 0.0489
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0212 0.3271
Brugia malayi Latrophilin receptor protein 2 0.0206 0.3033 0.3005
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0041 0.0019
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0597 0.1967
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.0188 0.0148
Schistosoma mansoni Smad4 0.0015 0.0041 0.006
Loa Loa (eye worm) glutaminase 2 0.0264 0.3943 0.393
Loa Loa (eye worm) hypothetical protein 0.0651 1 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0163 0.2424
Mycobacterium ulcerans polyketide synthase 0.0026 0.0212 0.0391
Loa Loa (eye worm) hypothetical protein 0.0027 0.0235 0.0214
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.005 0.0597 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0651 1 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.0176 0.2656
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.0079 0.1313
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0125 0.1755
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0327 0.0307
Trypanosoma brucei isocitrate dehydrogenase, putative 0.005 0.0597 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0019 0.0114 0.014
Schistosoma mansoni hypothetical protein 0.0445 0.6775 1
Trichomonas vaginalis glutaminase, putative 0.0264 0.3943 0.5
Loa Loa (eye worm) Smad1 0.0033 0.0327 0.0307
Loa Loa (eye worm) TAR-binding protein 0.019 0.2782 0.2767
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0206 0.3033 0.3005
Mycobacterium ulcerans polyketide synthase 0.0024 0.0188 0.0331
Loa Loa (eye worm) hypothetical protein 0.0015 0.0041 0.0019
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0597 1
Mycobacterium ulcerans thioesterase TesA 0.002 0.0125 0.0168
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.005 0.0597 1
Echinococcus multilocularis mothers against decapentaplegic 6 0.0015 0.0041 0.0134
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0206 0.3033 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0206 0.3033 0.3019
Brugia malayi glutaminase DH11.1 0.0264 0.3943 0.3918
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0188 0.0331
Schistosoma mansoni tar DNA-binding protein 0.019 0.2782 0.4106
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0206 0.3033 1
Schistosoma mansoni smad1 5 8 and 0.0033 0.0327 0.0483
Echinococcus granulosus mothers against decapentaplegic 6 0.0015 0.0041 0.0134
Echinococcus multilocularis smad 0.0033 0.0327 0.1079
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0188 0.0331
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0651 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0597 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0212 0.3541
Schistosoma mansoni smad 0.0015 0.0041 0.006
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0212 0.481
Brugia malayi MH1 domain containing protein 0.0018 0.0096 0.0055
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0206 0.3033 1
Echinococcus granulosus GPCR family 2 0.0206 0.3033 1
Brugia malayi Isocitrate dehydrogenase 0.005 0.0597 0.0558
Brugia malayi MH2 domain containing protein 0.0033 0.0327 0.0288
Loa Loa (eye worm) nuclear factor I 0.0018 0.0096 0.0074
Brugia malayi MH1 domain containing protein 0.0033 0.0327 0.0288
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.0188 0.4065
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0327 0.0307
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0188 0.0331
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.0597 0.1967
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.0375 0.6136
Mycobacterium ulcerans thioesterase 0.002 0.0125 0.0168
Schistosoma mansoni tar DNA-binding protein 0.019 0.2782 0.4106
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.0375 0.0813
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0188 0.0331
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0235 0.3933
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.0375 0.6136
Schistosoma mansoni hypothetical protein 0.0206 0.3033 0.4477
Loa Loa (eye worm) glutaminase 0.0264 0.3943 0.393
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0188 0.2859
Loa Loa (eye worm) MH2 domain-containing protein 0.0486 0.7417 0.7412
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0183 0.0162
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0163 0.0142
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0597 0.1967
Schistosoma mansoni smad1 5 8 and 0.0033 0.0327 0.0483
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.0597 0.1967
Mycobacterium ulcerans glutaminase 0.0264 0.3943 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0597 1
Echinococcus multilocularis tar DNA binding protein 0.019 0.2782 0.9172
Echinococcus multilocularis Smad4 0.0033 0.0327 0.1079
Loa Loa (eye worm) hypothetical protein 0.0018 0.0096 0.0074
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0212 0.0391
Brugia malayi TAR-binding protein 0.019 0.2782 0.2753

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % Antimalarial activity against chloroquine-sensitive Plasmodium berghei ANKA infected BALB/c mice (Mus musculus) erythrocytes at 10 uM after 18 hrs as reduced hemoglobin hydrolysis ChEMBL. 18835067
Inhibition (functional) < 5 % Inhibition of beta-hematin formation assessed as inhibition of flavoprotein polymerization at 5 to 100 mM after 48 hrs ChEMBL. 18835067

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

1 literature reference was collected for this gene.

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