Detailed information for compound 1399590

Basic information

Technical information
  • TDR Targets ID: 1399590
  • Name: N-(2,3-dimethylphenyl)-2-[4-[3-(tetrazol-1-yl )benzoyl]piperazin-1-yl]acetamide
  • MW: 419.48 | Formula: C22H25N7O2
  • H donors: 1 H acceptors: 5 LogP: 2.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1C)C)CN1CCN(CC1)C(=O)c1cccc(c1)n1cnnn1
  • InChi: 1S/C22H25N7O2/c1-16-5-3-8-20(17(16)2)24-21(30)14-27-9-11-28(12-10-27)22(31)18-6-4-7-19(13-18)29-15-23-25-26-29/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,30)
  • InChiKey: AAZUESWYZGXLBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,3-dimethylphenyl)-2-[4-[oxo-[3-(1-tetrazolyl)phenyl]methyl]-1-piperazinyl]acetamide
  • N-(2,3-dimethylphenyl)-2-[4-[3-(1,2,3,4-tetrazol-1-yl)phenyl]carbonylpiperazin-1-yl]ethanamide
  • T5557929

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0949 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0949 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0949 1
Brugia malayi MH2 domain containing protein 0.0144 0.4864 0.5563
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4864 0.5563
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0949 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4864 0.5563
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0949 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8743 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0949 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0901 0.9494
Brugia malayi Pre-SET motif family protein 0.0036 0.0949 0.1086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8743 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0949 0.1086

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 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: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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