Detailed information for compound 1178871

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.237 | Formula: C15H9F5N2O
  • H donors: 1 H acceptors: 1 LogP: 3.32 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1Cn1c(=O)[nH]c2c1cc(cc2)C(F)(F)F)F
  • InChi: 1S/C15H9F5N2O/c16-10-2-1-3-11(17)9(10)7-22-13-6-8(15(18,19)20)4-5-12(13)21-14(22)23/h1-6H,7H2,(H,21,23)
  • InChiKey: MSZLRJMCIIYHJP-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0095 0.0179
Brugia malayi MH2 domain containing protein 0.0009 0.0167 0.0167
Echinococcus multilocularis geminin 0.0167 0.5326 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.2966 0.2966
Trypanosoma brucei polo-like protein kinase 0.0095 0.2966 0.5112
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0167 0.0313
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1822 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0005 0.0005
Schistosoma mansoni smad1 5 8 and 0.0009 0.0167 0.0167
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0075 0.007
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0075 0.007
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0167 0.0167
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0148 0.0148
Schistosoma mansoni Smad4 0.0009 0.0167 0.0167
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0004 0.0005 0.0009
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2966 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1822 0.533
Echinococcus granulosus expressed protein 0.0004 0.0005 0.0009
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0004 0.0005 0.0005
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0075 0.007
Trichomonas vaginalis helicase, putative 0.0006 0.0075 0.007
Schistosoma mansoni cpg binding protein 0.0028 0.0791 0.0791
Echinococcus granulosus cpg binding protein 0.003 0.0843 0.1584
Schistosoma mansoni ap endonuclease 0.002 0.0516 0.0516
Schistosoma mansoni smad1 5 8 and 0.0009 0.0167 0.0167
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0004 0.0005 0.0005
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0004 0.0005 0.0005
Echinococcus granulosus smad 0.0009 0.0167 0.0313
Brugia malayi MH1 domain containing protein 0.0005 0.0032 0.0032
Brugia malayi MH1 domain containing protein 0.0009 0.0167 0.0167
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.2966 1
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0004 0.0005 0.0005
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0516 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0396 0.0744
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0167 0.0167
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0004 0.0005 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0004 0.0005 0.0005
Echinococcus granulosus Smad4 0.0009 0.0167 0.0313
Loa Loa (eye worm) hypothetical protein 0.0016 0.0396 0.0396
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.14 0.1396
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0516 0.0512
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0004 0.0005 0.0009
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0004 0.0005 0.0005
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0004 0.0005 0.0005
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0516 0.0969
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0004 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Schistosoma mansoni hypothetical protein 0.0167 0.5326 0.5326
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0004 0.0005 0.0005
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1822 1
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0004 0.0005 0.0009
Schistosoma mansoni GTP-binding protein alpha subunit 0.0004 0.0005 0.0005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3114 0.5846
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0004 0.0005 0.0005
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0004 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1012
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0396 0.0396
Echinococcus multilocularis cpg binding protein 0.003 0.0843 0.1584
Echinococcus multilocularis GPCR, family 2 0.0016 0.0396 0.0744
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.2966 0.5569
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0075 0.007
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0095 0.0179
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0075 0.007
Brugia malayi MH1 domain containing protein 0.0005 0.0032 0.0032
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3114 0.3114
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Echinococcus granulosus geminin 0.0167 0.5326 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1822 0.1822
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0095 0.0179
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.2966 0.2966
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0004 0.0005 0.0009
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.3114 0.3114
Schistosoma mansoni smad1 5 8 and 0.0009 0.0167 0.0167
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0516 0.0516
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0004 0.0005 0.0009
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0004 0.0005 0.0005
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0004 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0004 0.0005 0.0005
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2966 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0167 0.0167
Schistosoma mansoni hypothetical protein 0.0016 0.0396 0.0396
Schistosoma mansoni smad 0.0009 0.0167 0.0167
Onchocerca volvulus 0.0004 0.0005 0.0016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3114 0.3114
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0004 0.0005 0.0009
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0004 0.0005 0.0005
Trypanosoma brucei RNA helicase, putative 0.0167 0.5309 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0516 0.0512
Echinococcus granulosus GPCR family 2 0.0016 0.0396 0.0744
Loa Loa (eye worm) hypothetical protein 0.0004 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1543 0.1543
Schistosoma mansoni kinase 0.0048 0.1441 0.1441
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0004 0.0005 0.0009
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.2966 1
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.2966 0.2966
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0004 0.0005 0.0009
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0004 0.0005 0.0005
Brugia malayi MH1 domain containing protein 0.0009 0.0167 0.0167
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0516 0.0516
Loa Loa (eye worm) G protein alpha subunit 3 0.0004 0.0005 0.0005
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3114 0.5846
Brugia malayi hypothetical protein 0.0004 0.0005 0.0005
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0396 0.0744
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0152 0.0285
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1543 0.1543
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1012 0.1012
Loa Loa (eye worm) hypothetical protein 0.0004 0.0005 0.0005
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0075 0.007
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1822 0.3421
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0516 0.5
Echinococcus multilocularis smad 0.0009 0.0167 0.0313
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.2966 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0167 0.0313
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0004 0.0005 0.0005
Schistosoma mansoni cpg binding protein 0.003 0.0843 0.0843
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0396 0.0744
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0004 0.0005 0.0005
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0095 0.0179
Loa Loa (eye worm) hypothetical protein 0.0004 0.0005 0.0005
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0167 0.0313
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Loa Loa (eye worm) hypothetical protein 0.0005 0.0032 0.0032
Schistosoma mansoni ap endonuclease 0.002 0.0516 0.0516
Echinococcus multilocularis Smad4 0.0009 0.0167 0.0313
Schistosoma mansoni GTP-binding protein alpha subunit 0.0004 0.0005 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0004 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0016 0.0396 0.0396
Brugia malayi MH2 domain containing protein 0.0136 0.4291 0.4291
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0004 0.0005 0.0005
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0095 0.0095
Onchocerca volvulus 0.0004 0.0005 0.0016
Giardia lamblia Kinase, PLK 0.0095 0.2966 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1543 0.1543
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.3114 0.3114
Schistosoma mansoni hypothetical protein 0.0167 0.5309 0.5309
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1822 0.1377
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0396 0.0744
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0152 0.0152
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0516 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0396 0.0396
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0791 0.0791
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1822 0.1822
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0167 0.0313
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1822 0.1377
Onchocerca volvulus 0.0028 0.0791 0.2666
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1828 0.1828
Schistosoma mansoni cpg binding protein 0.003 0.0843 0.0843
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0516 0.1727
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0004 0.0005 0.0005
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0516 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.4291 0.4291
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0396 0.0396
Brugia malayi Smad1 0.0009 0.0167 0.0167
Brugia malayi MH2 domain containing protein 0.0009 0.0167 0.0167
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3114 0.5846
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0075 0.007
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0004 0.0005 0.0005
Onchocerca volvulus 0.0004 0.0005 0.0016
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1543 0.1543
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0152 0.0285
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1822 0.3421
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0004 0.0005 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2966 0.2963
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3114 0.5846
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0004 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0016 0.0396 0.0396
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0516 0.0969
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1822 0.1377
Brugia malayi CXXC zinc finger family protein 0.0028 0.0791 0.0791
Loa Loa (eye worm) nuclear factor I 0.0005 0.0032 0.0032
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0004 0.0005 0.0005
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0075 0.007
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0004 0.0005 0.0005
Loa Loa (eye worm) Smad1 0.0009 0.0167 0.0167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3114 0.3114
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0075 0.007
Schistosoma mansoni hypothetical protein 0.0167 0.5326 0.5326
Schistosoma mansoni hypothetical protein 0.0035 0.1012 0.1012
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0396 0.0396
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.1619 0.8443
Brugia malayi G-protein alpha subunit 0.0004 0.0005 0.0005
Echinococcus multilocularis expressed protein 0.0004 0.0005 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.14 0.1396
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.2966 0.5569
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.4291 0.4291

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 424 uM Cytotoxicity against human MT4 cells ChEMBL. 18585918
IC50 (binding) = 0.017 uM Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity assessed as incorporation of radioactive dTTP into poly(rA)/oligo(DT) ChEMBL. 18585918

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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