Detailed information for compound 1260941

Basic information

Technical information
  • TDR Targets ID: 1260941
  • Name: 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluor omethyl)phenyl]pyridine-3-carboxamide
  • MW: 389.394 | Formula: C19H14F3N3OS
  • H donors: 1 H acceptors: 3 LogP: 3.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccnc1SCc1ccncc1)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C19H14F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-11H,12H2,(H,25,26)
  • InChiKey: CCUCLFIWEZXHLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-pyridylmethylsulfanyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
  • 2-(4-pyridylmethylthio)-N-[3-(trifluoromethyl)phenyl]-3-pyridinecarboxamide
  • 2-(4-pyridylmethylthio)-N-[3-(trifluoromethyl)phenyl]nicotinamide

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 intermediate filament protein 0.0029 0.0274 0.1118
Echinococcus granulosus lamin dm0 0.0029 0.0274 0.1118
Schistosoma mansoni chromobox protein 0.0074 0.1311 0.5347
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0137 0.2763 0.3848
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1036 0.4225
Loa Loa (eye worm) hypothetical protein 0.0041 0.0567 0.1149
Onchocerca volvulus 0.0044 0.0621 0.0681
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.3085 0.2103
Loa Loa (eye worm) RNA binding protein 0.0062 0.1036 0.2097
Echinococcus multilocularis lamin dm0 0.0029 0.0274 0.1118
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.004 0.0546 0.4389
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1244 0.5076
Trichomonas vaginalis chromobox protein, putative 0.0074 0.1311 0.1588
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.004 0.0546 0.1106
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.6714 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0137 0.2763 0.3594
Schistosoma mansoni lamin 0.0029 0.0274 0.1118
Brugia malayi Pre-SET motif family protein 0.022 0.4672 0.9461
Brugia malayi Heterochromatin protein 1 0.0074 0.1311 0.2654
Treponema pallidum fructose-bisphosphate aldolase 0.0309 0.6714 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0123 0.2451 0.6555
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1036 0.2097
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.1244 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1036 0.4225
Echinococcus granulosus lamin 0.0029 0.0274 0.1118
Brugia malayi beta-lactamase family protein 0.0071 0.1244 0.2519
Brugia malayi RNA binding protein 0.0062 0.1036 0.2097
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0274 0.0555
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0137 0.2763 0.3848
Toxoplasma gondii aldehyde dehydrogenase 0.0123 0.2451 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0137 0.2763 0.8248
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1036 0.2097
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0123 0.2451 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1244 0.2519
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Schistosoma mansoni intermediate filament proteins 0.0029 0.0274 0.1118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.073 0.2977
Onchocerca volvulus 0.0032 0.0363 0.0174
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0639 0.0717
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.004 0.0546 0.2228
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1047 0.4272
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.6714 1
Schistosoma mansoni lamin 0.0029 0.0274 0.1118
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 0.4938 1
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1244 0.1484
Brugia malayi beta-lactamase family protein 0.0071 0.1244 0.2519
Brugia malayi intermediate filament protein 0.0029 0.0274 0.0555
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0639 0.0543
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.004 0.0546 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.1047 0.4272
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0639 0.0543
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0137 0.2763 0.5595
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.073 0.2977
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.073 0.2977
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0137 0.2763 0.1734
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.1244 0.2519
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0123 0.2451 0.1378
Brugia malayi TAR-binding protein 0.0062 0.1036 0.2097
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1244 0.1484
Leishmania major hypothetical protein, conserved 0.0071 0.1244 0.5076
Brugia malayi beta-lactamase 0.0071 0.1244 0.2519
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0137 0.2763 0.5595
Echinococcus granulosus chromobox protein 1 0.0074 0.1311 0.5347
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0344 0.1403
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0151 0.3085 1
Schistosoma mansoni chromobox protein 0.0074 0.1311 0.5347
Echinococcus multilocularis musashi 0.0029 0.0274 0.1118
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1244 0.1484
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0317 0.1294
Onchocerca volvulus 0.0071 0.1244 0.1904
Mycobacterium ulcerans aldehyde dehydrogenase 0.0123 0.2451 0.6555
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0137 0.2763 0.3848
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.004 0.0546 0.2228
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0123 0.2451 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.3085 1
Brugia malayi chromobox protein homolog 3 0.0041 0.0567 0.1149
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.004 0.0546 0.1106
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0344 0.0697
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.004 0.0546 0.0398
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0567 0.0431
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.1244 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1244 0.2519
Onchocerca volvulus 0.0071 0.1244 0.1904
Loa Loa (eye worm) hypothetical protein 0.0071 0.1244 0.2519
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1036 0.2097
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.4672 0.9461
Giardia lamblia Fructose-bisphosphate aldolase 0.0309 0.6714 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1036 0.4225
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0344 0.1403
Loa Loa (eye worm) heterochromatin protein 1 0.0074 0.1311 0.2654
Trichomonas vaginalis esterase, putative 0.0071 0.1244 0.1484
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0137 0.2763 0.3848
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0344 0.1403
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.1047 0.4272
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.004 0.0546 0.1106
Echinococcus multilocularis chromobox protein 1 0.0074 0.1311 0.5347
Plasmodium vivax hypothetical protein, conserved 0.0071 0.1244 1
Echinococcus granulosus chromobox protein 1 0.0074 0.1311 0.5347
Loa Loa (eye worm) hypothetical protein 0.0071 0.1244 0.2519
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0123 0.2451 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.004 0.0546 0.0398
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.1047 0.4272
Onchocerca volvulus 0.0071 0.1244 0.1904
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0344 0.1403
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0274 0.0555
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.1047 0.4272
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1036 0.4225
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0274 0.0555
Schistosoma mansoni aldehyde dehydrogenase 0.0123 0.2451 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1244 0.2519
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.004 0.0546 0.4389
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.004 0.0546 0.4389
Brugia malayi jmjC domain containing protein 0.0062 0.1047 0.212
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.004 0.0546 0.2228
Loa Loa (eye worm) hypothetical protein 0.0071 0.1244 0.2519
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0344 0.1403
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1244 0.1484
Toxoplasma gondii ABC1 family protein 0.0071 0.1244 0.5076
Brugia malayi follicle stimulating hormone receptor 0.0232 0.4938 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.004 0.0546 0.1106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.073 0.2977
Echinococcus multilocularis chromobox protein 1 0.0074 0.1311 0.5347
Schistosoma mansoni jumonji domain containing protein 0.0062 0.1047 0.4272
Onchocerca volvulus 0.0137 0.2763 0.4884
Loa Loa (eye worm) hypothetical protein 0.0028 0.0262 0.053
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.073 0.1478
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0137 0.2763 0.3594
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0137 0.2763 0.3848
Onchocerca volvulus 0.0251 0.537 1
Brugia malayi jmjC domain containing protein 0.0062 0.1047 0.212
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0567 0.0431
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1036 0.4225
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.1244 0.5076
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.1047 0.4272
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.1047 0.212
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.1244 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0344 0.2765
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.073 0.2977
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1244 0.5076
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0344 0.1403
Loa Loa (eye worm) beta-lactamase 0.0071 0.1244 0.2519
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.073 0.1478
Echinococcus granulosus tar DNA binding protein 0.0062 0.1036 0.4225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.6714 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.004 0.0546 0.2228
Loa Loa (eye worm) hypothetical protein 0.0032 0.0344 0.0697
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0044 0.0621 0.2533
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0344 0.1403
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.073 0.2977
Trypanosoma brucei ubiquitin-protein ligase, putative 0.004 0.0546 0.4389
Mycobacterium ulcerans aldehyde dehydrogenase 0.0123 0.2451 0.6555
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0567 0.0576
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.1244 0.5076
Trichomonas vaginalis chromobox protein, putative 0.0074 0.1311 0.1588
Loa Loa (eye worm) hypothetical protein 0.0032 0.0363 0.0734
Loa Loa (eye worm) hypothetical protein 0.0029 0.0274 0.0555
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1244 0.1484
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0137 0.2763 0.3848
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.073 0.2977
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.1244 0.2519
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.004 0.0546 0.2228
Trichomonas vaginalis set domain proteins, putative 0.0251 0.537 0.7907
Echinococcus multilocularis lamin 0.0029 0.0274 0.1118
Schistosoma mansoni aldehyde dehydrogenase 0.0123 0.2451 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1036 0.4225

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11 nM Inhibition of VEGF-induced HUVEC proliferation treated 1 hr before VEGF challenge measured 3 days by WST-8 assay ChEMBL. 21074435
Inhibition (functional) = 35 % Antitumor activity against mouse B16 cells xenografted in C57BL/6 mouse assessed as inhibition of tumor growth at 100 mg/kg, po qd for 10 days relative to control ChEMBL. 21074435

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21074435

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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