Detailed information for compound 1100147

Basic information

Technical information
  • TDR Targets ID: 1100147
  • Name: 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3 -yl)pyridine
  • MW: 237.26 | Formula: C13H11N5
  • H donors: 1 H acceptors: 4 LogP: 1.57 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nccc(c1)c1[nH]nc(n1)c1ccncc1
  • InChi: 1S/C13H11N5/c1-9-8-11(4-7-15-9)13-16-12(17-18-13)10-2-5-14-6-3-10/h2-8H,1H3,(H,16,17,18)
  • InChiKey: AHMUWPVLRBAHNY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Xanthine dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxide dehydrogenase Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis aldehyde oxidase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.2589 1
Brugia malayi Melibiase family protein 0.0072 0.1299 0.1864
Brugia malayi Pre-SET motif family protein 0.0221 0.6584 0.9446
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0109 0.2589 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0317 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.015 0.4057 0.4057
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0062 0.0926 0.1988
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0232 0.697 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0139 0.3654 0.7841
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.015 0.4057 0.4057
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0317 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0651 0.0651
Toxoplasma gondii hypothetical protein 0.0051 0.0537 0.2074
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0109 0.2589 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.2589 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.2589 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0071 0.1233 0.1784
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.004 0.014 0.0301
Plasmodium vivax hypothetical protein, conserved 0.0036 0 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0099 0.2231 0.4787
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 0.617 0.8044
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0304 0.0304
Toxoplasma gondii melibiase subfamily protein 0.0109 0.2589 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 0.617 0.8044
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0446 0.1723
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.004 0.014 0.0203
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0446 0.064
Onchocerca volvulus 0.0251 0.7671 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0167 0.466 0.6741
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0317 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0446 0.1723
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0304 0.0304
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0446 0.1723
Trichomonas vaginalis set domain proteins, putative 0.0251 0.7671 1
Mycobacterium ulcerans hypothetical protein 0.0167 0.466 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.015 0.4057 0.4057
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0099 0.2231 0.4787
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0446 0.1723
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0072 0.1299 0.5017
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.6913 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0304 0.0304
Loa Loa (eye worm) hypothetical protein 0.0072 0.1299 0.1864
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0071 0.1233 0.2646
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0072 0.1299 0.5017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0446 0.1723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0446 0.1723
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.6584 0.9446
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0109 0.2589 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0446 0.1723
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.004 0.014 0.0301
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0071 0.1233 0.2646
Brugia malayi follicle stimulating hormone receptor 0.0232 0.697 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0072 0.1299 0.1693
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0446 0.064
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0109 0.2589 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0209 0.617 0.8044
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0099 0.2231 0.3227
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0304 0.0304

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28 nM Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer ChEMBL. 19783139
Inhibition (ADMET) = 24.7 % Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of testosterone hydroxylation at 10 uM by HPLC analysis ChEMBL. 19783139

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.