Detailed information for compound 509385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.372 | Formula: C20H19F3N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(NC(=O)c1ccc(cc1)OC(F)(F)F)(COc1ccccc1CC)C
  • InChi: 1S/C20H19F3N2O3/c1-3-14-6-4-5-7-17(14)27-13-19(2,12-24)25-18(26)15-8-10-16(11-9-15)28-20(21,22)23/h4-11H,3,13H2,1-2H3,(H,25,26)
  • InChiKey: VMRUZVMSSYIVNY-UHFFFAOYSA-N  

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
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.6986 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2475 0.3461
Brugia malayi serine/threonine-protein kinase plk-2 0.01 0.5439 0.7802
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0689 0.1175
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0689 0.1175
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0006 0.0057 0.0222
Treponema pallidum NADH oxidase 0.0017 0.0689 0.5
Plasmodium falciparum thioredoxin reductase 0.005 0.2569 1
Plasmodium falciparum glutathione reductase 0.0017 0.0689 0.2517
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0006 0.0057 0.0222
Brugia malayi MH1 domain containing protein 0.0009 0.0188 0.0189
Trichomonas vaginalis DNA helicase recq, putative 0.0026 0.1153 0.137
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0867 0.0692
Trichomonas vaginalis CAMK family protein kinase 0.005 0.2537 0.4157
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0296 0.0346
Entamoeba histolytica recQ family helicase, putative 0.0014 0.0473 0.0869
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.6254 0.8837
Plasmodium falciparum glutathione reductase 0.005 0.2569 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.7043 1
Schistosoma mansoni kinase 0.0051 0.2613 0.257
Loa Loa (eye worm) hypothetical protein 0.0048 0.2416 0.3377
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.01 0.5439 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0502 0.0827
Entamoeba histolytica serine/threonine protein kinase, putative 0.01 0.5439 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0017 0.0689 0.2517
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma brucei unspecified product 0.0014 0.0502 0.0827
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.1607 0.2879
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2475 0.2331
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.6986 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0689 0.1175
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0473 0.0773
Schistosoma mansoni DNA helicase recq5 0.0011 0.0296 0.024
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.5439 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0296 0.115
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0296 0.115
Plasmodium vivax glutathione reductase, putative 0.005 0.2569 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2475 0.2432
Schistosoma mansoni DNA polymerase eta 0.0048 0.2416 0.2373
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0867 0.0793
Brugia malayi MH2 domain containing protein 0.0009 0.0188 0.0189
Echinococcus multilocularis dna polymerase eta 0.0048 0.2416 0.2271
Schistosoma mansoni smad 0.0009 0.0188 0.0131
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0017 0.0689 0.2517
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0689 0.1175
Schistosoma mansoni smad1 5 8 and 0.0009 0.0188 0.0131
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.2569 0.2985
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0846 0.0793
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2475 0.2331
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0867 0.0692
Brugia malayi MH1 domain containing protein 0.0009 0.0188 0.0189
Schistosoma mansoni hypothetical protein 0.018 1 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0689 0.0512
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.6986 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0867 0.0793
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0867 0.0281
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0689 0.0917
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.2569 0.2427
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.6254 0.8837
Trypanosoma brucei trypanothione reductase 0.005 0.2569 0.4668
Toxoplasma gondii thioredoxin reductase 0.005 0.2569 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0976 0.3657
Loa Loa (eye worm) hypothetical protein 0.0011 0.0296 0.0341
Entamoeba histolytica hypothetical protein 0.0038 0.1881 0.3459
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0867 0.1159
Brugia malayi Bloom's syndrome protein homolog 0.0026 0.1153 0.1589
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0689 0.7811
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0017 0.0689 0.1175
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Loa Loa (eye worm) RecQ helicase 0.0026 0.1153 0.1569
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0188 0.0187
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.6254 0.8837
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0188 0.0187
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.6955 0.9874
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.0668 0.2602
Schistosoma mansoni hypothetical protein 0.0038 0.1881 0.1835
Brugia malayi ImpB/MucB/SamB family protein 0.0048 0.2416 0.342
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Brugia malayi glutathione reductase 0.005 0.2569 0.3642
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0689 0.7811
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0017 0.068 0.248
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0296 0.0346
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0867 0.1504
Echinococcus multilocularis geminin 0.018 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0013 0.0425 0.0533
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0867 0.1594
Trichomonas vaginalis CAMK family protein kinase 0.005 0.2537 0.4157
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.6955 0.9874
Trypanosoma brucei DNA polymerase eta, putative 0.0048 0.2416 0.4384
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.1607 0.6254
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0689 0.0636
Loa Loa (eye worm) glutathione reductase 0.005 0.2569 0.3596
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0689 0.0436
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0013 0.0425 0.0533
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0689 0.2684
Brugia malayi Smad1 0.0009 0.0188 0.0189
Brugia malayi MH2 domain containing protein 0.0009 0.0188 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0502 0.0827
Mycobacterium tuberculosis Probable reductase 0.0115 0.6254 0.8837
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0867 0.0281
Schistosoma mansoni serine/threonine protein kinase 0.01 0.5439 0.5412
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0689 0.1175
Giardia lamblia DINP protein human, muc B family 0.0021 0.0867 0.1504
Echinococcus granulosus dna polymerase eta 0.0048 0.2416 0.2271
Leishmania major trypanothione reductase 0.005 0.2569 0.4668
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.2569 0.4668
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1881 0.1726
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.5439 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.6254 0.8837
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0867 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0867 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0026 0.1153 0.137
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0867 0.1504
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0689 0.5
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5439 1
Echinococcus multilocularis bloom syndrome protein 0.0026 0.1153 0.0984
Loa Loa (eye worm) thioredoxin reductase 0.005 0.2569 0.3596
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0011 0.0296 0.0341
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0473 0.0773
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0017 0.0689 0.2517
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0473 0.0773
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0011 0.0296 0.0949
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0689 0.5
Giardia lamblia Sgs1 DNA helicase, putative 0.0011 0.0296 0.0443
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0011 0.0296 0.011
Echinococcus granulosus bloom syndrome protein 0.0026 0.1153 0.0984
Trypanosoma brucei polo-like protein kinase 0.01 0.5439 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Entamoeba histolytica hypothetical protein 0.0038 0.1881 0.3459
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0689 0.7811
Echinococcus granulosus serine:threonine protein kinase PLK1 0.01 0.5439 0.5351
Brugia malayi MH2 domain containing protein 0.0127 0.6955 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0867 0.0814
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1881 0.1726
Schistosoma mansoni DNA helicase recq1 0.0011 0.0296 0.024
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0011 0.0296 0.011
Schistosoma mansoni smad1 5 8 and 0.0009 0.0188 0.0131
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1881 0.1835
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.2569 0.2427
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0011 0.0296 0.011
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0689 0.5
Plasmodium falciparum thioredoxin reductase 0.0017 0.0689 0.2517
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0011 0.0296 0.011
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0689 0.2684
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.6986 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0017 0.0689 0.1175
Echinococcus granulosus dna polymerase kappa 0.0021 0.0867 0.0692
Onchocerca volvulus Serine\/threonine kinase homolog 0.01 0.5439 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.01 0.5439 0.7703
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0867 0.1504
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0689 0.0436
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0689 0.0512
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2475 0.2432
Trypanosoma brucei unspecified product 0.0014 0.0502 0.0827
Schistosoma mansoni Smad4 0.0009 0.0188 0.0131
Trypanosoma brucei unspecified product 0.0021 0.0867 0.1504
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0867 0.0814
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2475 0.3506
Brugia malayi Thioredoxin reductase 0.005 0.2569 0.3642
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0867 0.1504
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2475 0.2432
Leishmania major DNA polymerase eta, putative 0.0033 0.1607 0.2879
Entamoeba histolytica hypothetical protein 0.0038 0.1881 0.3459
Leishmania major DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0689 0.1175
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2475 0.2331
Entamoeba histolytica hypothetical protein 0.0038 0.1881 0.3459
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2475 0.2331
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0867 0.1504
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0867 0.1174
Brugia malayi hypothetical protein 0.0038 0.1881 0.2645
Loa Loa (eye worm) Smad1 0.0009 0.0188 0.0187
Schistosoma mansoni smad1 5 8 and 0.0009 0.0188 0.0131
Leishmania major DNA polymerase eta, putative 0.0048 0.2416 0.4384
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.6254 0.8837
Trypanosoma cruzi DNA polymerase eta, putative 0.0048 0.2416 0.4384
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0689 0.1175
Plasmodium vivax thioredoxin reductase, putative 0.005 0.2569 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0017 0.0689 0.2517
Giardia lamblia Kinase, PLK 0.01 0.5439 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0502 0.0827
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0188 0.0131
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0867 0.0692
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.01 0.5439 0.5351
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0689 0.1175
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0689 0.1175

Activities

Activity type Activity value Assay description Source Reference
EC100 (functional) = 0.32 ppm Anthelmintic activity against benzimidazole-resistant Haemonchus contortus isolate by larva development assay ChEMBL. 18400497
EC100 (functional) = 0.32 ppm Anthelmintic activity against levamisole-resistant Trichostrongylus colubriformis isolate by larva development assay ChEMBL. 18400497

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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