Detailed information for compound 594093

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.21 | Formula: C17H9Cl2FN8O3
  • H donors: 2 H acceptors: 4 LogP: 3.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N=c1[nH]c2nonc2[nH]c1=NN=Cc1cc(N(=O)=O)c(cc1Cl)Cl
  • InChi: 1S/C17H9Cl2FN8O3/c18-11-6-12(19)13(28(29)30)5-8(11)7-21-25-15-14(22-10-3-1-9(20)2-4-10)23-16-17(24-15)27-31-26-16/h1-7H,(H,22,23,26)(H,24,25,27)
  • InChiKey: CSVCQOFZMVMCPV-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 multilocularis diuretic hormone 44 receptor GPRdih2 0.0179 0.2389 0.2389
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0093 0.5
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0022 0.0068
Schistosoma mansoni Smad4 0.0017 0.0001 0.0001
Echinococcus granulosus GPCR family 2 0.0017 0.0004 0.0004
Brugia malayi MH1 domain containing protein 0.0017 0.0001 0.0004
Onchocerca volvulus 0.0048 0.0466 0.0496
Loa Loa (eye worm) intermediate filament protein 0.0053 0.0545 0.1638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0437 0.0437
Brugia malayi MH2 domain containing protein 0.0242 0.3324 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0534 0.1606
Echinococcus multilocularis lamin 0.0053 0.0545 0.0545
Schistosoma mansoni smad1 5 8 and 0.0017 0.0001 0.0001
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0138 0.0138
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.0949 0.0949
Echinococcus granulosus lysine specific demethylase 5A 0.0065 0.0713 0.0713
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0215 0.2919 0.8781
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0093 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0004 0.0011
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0046 0.0441 0.1327
Schistosoma mansoni smad1 5 8 and 0.0017 0.0001 0.0001
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0536 0.0536
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0183 0.2449 0.2449
Loa Loa (eye worm) hypothetical protein 0.023 0.3144 0.9456
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0019 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0197 0.266 0.266
Schistosoma mansoni tar DNA-binding protein 0.0197 0.266 0.266
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0001 0.0001
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.002 0.0049 0.0049
Brugia malayi CXXC zinc finger family protein 0.0058 0.0612 0.1841
Brugia malayi MH1 domain containing protein 0.0017 0.0001 0.0004
Loa Loa (eye worm) CXXC zinc finger family protein 0.0058 0.0612 0.1841
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0366 0.5
Echinococcus granulosus tumor protein p63 0.0329 0.4596 0.4596
Echinococcus multilocularis smad 0.0017 0.0001 0.0001
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0441 0.0441
Loa Loa (eye worm) MBCTL1 0.0053 0.0536 0.1612
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0713 0.2145
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0004 0.0011
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0001 0.0004
Loa Loa (eye worm) TAR-binding protein 0.0197 0.266 0.8001
Brugia malayi Smad1 0.0017 0.0001 0.0004
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0004 0.0004
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0004 0.0004
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0123 0.1569 0.1569
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0183 0.2449 0.2449
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0421 0.0421
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0437 0.0437
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0093 0.0651
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0421 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0421 0.2945
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.0664 0.0664
Echinococcus multilocularis cpg binding protein 0.0061 0.0661 0.0661
Echinococcus multilocularis lamin dm0 0.0053 0.0545 0.0545
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0536 0.0536
Schistosoma mansoni intermediate filament proteins 0.0053 0.0545 0.0545
Echinococcus granulosus tar DNA binding protein 0.0197 0.266 0.266
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0153 0.2013 0.2013
Schistosoma mansoni hypothetical protein 0.0282 0.391 0.391
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0421 0.5
Echinococcus granulosus survival motor neuron protein 1 0.023 0.3144 0.3144
Toxoplasma gondii histone lysine methyltransferase SET1 0.0114 0.1431 1
Schistosoma mansoni hypothetical protein 0.0179 0.2394 0.2394
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0022 0.0022
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0 0.5
Brugia malayi mbt repeat family protein 0.0046 0.0441 0.1327
Echinococcus granulosus cpg binding protein 0.0061 0.0661 0.0661
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.0664 0.0664
Echinococcus granulosus intermediate filament protein 0.0053 0.0545 0.0545
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.018 0.054
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0288 0.0868
Schistosoma mansoni hypothetical protein 0.0036 0.0288 0.0288
Schistosoma mansoni hypothetical protein 0.0017 0.0004 0.0004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0437 0.0437
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0001 0.0001
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0093 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0437 0.1315
Echinococcus multilocularis geminin 0.0179 0.2394 0.2394
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0001 0.0004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0437 0.0437
Schistosoma mansoni survival motor neuron protein 0.0047 0.0449 0.0449
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0001 0.0001
Brugia malayi RNA binding protein 0.0197 0.266 0.8001
Schistosoma mansoni smad 0.0017 0.0001 0.0001
Echinococcus granulosus lamin dm0 0.0053 0.0545 0.0545
Echinococcus multilocularis musashi 0.0053 0.0545 0.0545
Brugia malayi TAR-binding protein 0.0197 0.266 0.8001
Loa Loa (eye worm) acetyltransferase 0.0153 0.2013 0.6055
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0441 0.0441
Echinococcus multilocularis microtubule associated protein 2 0.0696 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0437 0.1315
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0138 0.0138
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0441 0.0441
Onchocerca volvulus 0.0081 0.0949 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0437 0.0437
Schistosoma mansoni smad1 5 8 and 0.0017 0.0001 0.0001
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0441 0.0441
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0366 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.266 0.8001
Schistosoma mansoni hypothetical protein 0.0017 0.0004 0.0004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0437 0.0437
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0441 0.1327
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0366 0.3064
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.002 0.0049 0.0049
Schistosoma mansoni hypothetical protein 0.0179 0.2394 0.2394
Echinococcus granulosus Smad4 0.0017 0.0001 0.0001
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0153 0.2013 0.2013
Schistosoma mansoni lamin 0.0053 0.0545 0.0545
Loa Loa (eye worm) hypothetical protein 0.0053 0.0545 0.1638
Echinococcus multilocularis GPCR, family 2 0.0017 0.0004 0.0004
Echinococcus multilocularis tar DNA binding protein 0.0197 0.266 0.266
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0001 0.0001
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.266 0.8001
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0466 0.0466
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.018 0.054
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.0949 0.2853
Onchocerca volvulus 0.0058 0.0612 0.3365
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0093 0.221
Schistosoma mansoni hypothetical protein 0.0017 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0025 0.0123 0.0371
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0536 0.0536
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.0949 0.0949
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0093 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0004 0.0011
Schistosoma mansoni microtubule-associated protein tau 0.0696 1 1
Schistosoma mansoni jumonji domain containing protein 0.0062 0.0664 0.0664
Schistosoma mansoni tar DNA-binding protein 0.0197 0.266 0.266
Loa Loa (eye worm) MH2 domain-containing protein 0.0242 0.3324 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0713 0.0713
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0004 0.0011
Echinococcus granulosus lamin 0.0053 0.0545 0.0545
Brugia malayi hypothetical protein 0.023 0.3144 0.9456
Brugia malayi acetyltransferase, GNAT family protein 0.0153 0.2013 0.6055
Brugia malayi jmjC domain containing protein 0.0062 0.0664 0.1999
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.0215 0.2919 0.8781
Loa Loa (eye worm) hypothetical protein 0.0036 0.0288 0.0868
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0093 1
Schistosoma mansoni tar DNA-binding protein 0.0197 0.266 0.266
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0437 0.0437
Brugia malayi Intermediate filament tail domain containing protein 0.0053 0.0545 0.1638
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0441 0.0441
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.0949 0.0949
Brugia malayi mbt repeat family protein 0.0046 0.0441 0.1327
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0093 1
Brugia malayi jmjC domain containing protein 0.0065 0.0713 0.2145
Schistosoma mansoni tar DNA-binding protein 0.0197 0.266 0.266
Loa Loa (eye worm) RNA binding protein 0.0197 0.266 0.8001
Brugia malayi MH2 domain containing protein 0.0017 0.0001 0.0004
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0093 0.0651
Schistosoma mansoni hypothetical protein 0.0017 0.0004 0.0004
Echinococcus granulosus smad 0.0017 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0081 0.0949 0.2853
Schistosoma mansoni lamin 0.0053 0.0545 0.0545
Loa Loa (eye worm) transcription factor SMAD2 0.0242 0.3324 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0093 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0421 0.2945
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0093 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0179 0.2389 0.2389
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.3144 0.3144
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0083 0.0984 1
Echinococcus multilocularis tumor protein p63 0.0329 0.4596 0.4596
Onchocerca volvulus 0.0053 0.0545 0.2039
Loa Loa (eye worm) hypothetical protein 0.0052 0.053 0.1595
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0083 0.0984 1
Schistosoma mansoni cpg binding protein 0.0061 0.0661 0.0661
Loa Loa (eye worm) hypothetical protein 0.0048 0.0466 0.1403
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0534 0.1606
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0053 0.0545 0.1638
Schistosoma mansoni cpg binding protein 0.0058 0.0612 0.0612
Loa Loa (eye worm) hypothetical protein 0.0083 0.0984 0.296
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0713 0.0713
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.0664 0.0664
Echinococcus multilocularis Smad4 0.0017 0.0001 0.0001
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0093 0.2544
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0536 0.1612
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0449 0.135
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0536 0.0536
Echinococcus granulosus geminin 0.0179 0.2394 0.2394
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0421 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0123 0.0371
Echinococcus granulosus histone acetyltransferase KAT2B 0.0149 0.195 0.195
Onchocerca volvulus 0.0053 0.0545 0.2039
Schistosoma mansoni cpg binding protein 0.0061 0.0661 0.0661
Brugia malayi intermediate filament protein 0.0053 0.0545 0.1638
Brugia malayi MH2 domain containing protein 0.0017 0.0001 0.0004
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0441 0.0441
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0001 0.0001
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0093 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0138 0.0415
Loa Loa (eye worm) hypothetical protein 0.0053 0.0536 0.1612
Onchocerca volvulus 0.0047 0.0449 0.015
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0441 0.0441
Loa Loa (eye worm) Smad1 0.0017 0.0001 0.0004
Schistosoma mansoni hypothetical protein 0.0047 0.0449 0.0449

Activities

Activity type Activity value Assay description Source Reference
Inhibition frequency index (IFI) (functional) = 4.58 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 13 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.12 XC50 determination of P. falciparum 3D7 growth GSK. 20485427

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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