Detailed information for compound 1494211

Basic information

Technical information
  • TDR Targets ID: 1494211
  • Name: 2-[(4-ethylphenyl)methylamino]-5-methyl-6-(ph enylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidi n-7-one
  • MW: 373.451 | Formula: C22H23N5O
  • H donors: 2 H acceptors: 3 LogP: 4.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)CNc1nn2c(n1)[nH]c(c(c2=O)Cc1ccccc1)C
  • InChi: 1S/C22H23N5O/c1-3-16-9-11-18(12-10-16)14-23-21-25-22-24-15(2)19(20(28)27(22)26-21)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H2,23,24,25,26)
  • InChiKey: RWKSQGZHPHRQCH-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(benzyl)-2-[(4-ethylbenzyl)amino]-5-methyl-1H-[1,2,4]triazolo[5,1-b]pyrimidin-7-one
  • D043-0105
  • NCGC00115249-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470

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 neuroligin 3 (S09 family) 0.0095 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Echinococcus granulosus acetylcholinesterase 0.0565 1 1
Brugia malayi Carboxylesterase family protein 0.0095 0.1123 0.1123
Echinococcus granulosus neuroligin 0.0095 0.1123 0.1123
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4068 0.4068
Loa Loa (eye worm) carboxylesterase 0.0095 0.1123 0.1123
Echinococcus multilocularis para nitrobenzyl esterase 0.0095 0.1123 0.1123
Brugia malayi hypothetical protein 0.0095 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0095 0.1123 0.1123
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0565 1 1
Echinococcus multilocularis acetylcholinesterase 0.0565 1 1
Loa Loa (eye worm) carboxylesterase 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Onchocerca volvulus 0.0095 0.1123 0.2378
Echinococcus multilocularis BC026374 protein (S09 family) 0.0095 0.1123 0.1123
Echinococcus multilocularis carboxylesterase 5A 0.0565 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.4068 0.4068
Echinococcus multilocularis acetylcholinesterase 0.0565 1 1
Brugia malayi Carboxylesterase family protein 0.0095 0.1123 0.1123
Brugia malayi Carboxylesterase family protein 0.0095 0.1123 0.1123
Onchocerca volvulus 0.0095 0.1123 0.2378
Echinococcus granulosus carboxylesterase 5A 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Onchocerca volvulus 0.0095 0.1123 0.2378
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0095 0.1123 0.1123
Echinococcus granulosus para nitrobenzyl esterase 0.0095 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Schistosoma mansoni acetylcholinesterase 0.0095 0.1123 0.1123
Onchocerca volvulus 0.0095 0.1123 0.2378
Onchocerca volvulus 0.0095 0.1123 0.2378
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0565 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0095 0.1123 0.1123
Onchocerca volvulus 0.0286 0.4725 1
Loa Loa (eye worm) carboxylesterase 0.0095 0.1123 0.1123
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0095 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0095 0.1123 0.1123
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0095 0.1123 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Echinococcus multilocularis neuroligin 0.0095 0.1123 0.1123
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0095 0.1123 0.5
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Brugia malayi Carboxylesterase family protein 0.0565 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0095 0.1123 0.1123
Schistosoma mansoni gliotactin 0.0095 0.1123 0.1123
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0095 0.1123 0.1123
Brugia malayi Carboxylesterase family protein 0.0095 0.1123 0.1123
Mycobacterium ulcerans carboxylesterase, LipT 0.0095 0.1123 0.5
Echinococcus granulosus acetylcholinesterase 0.0565 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0095 0.1123 0.1123
Trichomonas vaginalis set domain proteins, putative 0.0286 0.4725 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0095 0.1123 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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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