Detailed information for compound 1453005

Basic information

Technical information
  • TDR Targets ID: 1453005
  • Name: 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2, 4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)ac etamide
  • MW: 343.407 | Formula: C15H17N7OS
  • H donors: 3 H acceptors: 4 LogP: 1.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C)CSc1nnc(n1N)c1n[nH]c(c1)C
  • InChi: 1S/C15H17N7OS/c1-9-4-3-5-11(6-9)17-13(23)8-24-15-21-20-14(22(15)16)12-7-10(2)18-19-12/h3-7H,8,16H2,1-2H3,(H,17,23)(H,18,19)
  • InChiKey: LXDXAMXPVJECMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]thio]-N-(3-methylphenyl)acetamide
  • 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)ethanamide
  • ST5426898

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
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0362 0.2633 1
Brugia malayi Pre-SET motif family protein 0.0036 0.014 0.0194
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.0916 0.4206
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Echinococcus multilocularis dna polymerase eta 0.0022 0.003 0.033
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.0042 0.0462
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.0042 0.0462
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0292 0.1342
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.0916 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0042 0.0059
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.0042 0.006
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.003 0.0042
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0042 0.0462
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.014 0.1532
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.0916 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.0042 0.0462
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.013 0.1421
Schistosoma mansoni gliotactin 0.0023 0.0042 0.0462
Loa Loa (eye worm) hypothetical protein 0.0022 0.003 0.0139
Brugia malayi STAT protein, DNA binding domain containing protein 0.0303 0.2177 0.3011
Echinococcus granulosus carboxylesterase 5A 0.0137 0.0916 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0042 0.0059
Loa Loa (eye worm) hypothetical protein 0.0036 0.014 0.0644
Loa Loa (eye worm) hypothetical protein 0.0137 0.0916 0.4206
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.003 0.033
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.014 0.1532
Giardia lamblia Telomerase catalytic subunit 0.0362 0.2633 1
Trypanosoma brucei telomerase reverse transcriptase 0.0362 0.2633 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0362 0.2633 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0362 0.2633 1
Plasmodium falciparum telomerase reverse transcriptase 0.0362 0.2633 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0362 0.2633 1
Loa Loa (eye worm) carboxylesterase 0.0137 0.0916 0.4206
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.003 0.0139
Brugia malayi Telomerase reverse transcriptase 0.0964 0.7232 1
Brugia malayi Carboxylesterase family protein 0.0023 0.0042 0.0059
Echinococcus granulosus neuroligin 0.0023 0.0042 0.0462
Schistosoma mansoni hypothetical protein 0.0038 0.0157 0.1714
Echinococcus granulosus acetylcholinesterase 0.0137 0.0916 1
Echinococcus multilocularis neuroligin 0.0023 0.0042 0.0462
Brugia malayi Pre-SET motif family protein 0.0251 0.1786 0.247
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.0042 0.006
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.0042 0.0462
Echinococcus multilocularis dna polymerase kappa 0.0022 0.003 0.033
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.014 0.1532
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0042 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Echinococcus granulosus dna polymerase kappa 0.0022 0.003 0.033
Schistosoma mansoni DNA polymerase eta 0.0022 0.003 0.033
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0042 0.0462
Leishmania major telomerase reverse transcriptase, putative 0.0362 0.2633 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0292 0.1342
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0042 0.0462
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.003 0.033
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1786 0.8203
Loa Loa (eye worm) hypothetical protein 0.0038 0.0157 0.0721
Onchocerca volvulus 0.0036 0.014 0.0098
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0157 0.0217
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0042 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.003 0.033
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0042 1
Echinococcus granulosus acetylcholinesterase 0.0137 0.0916 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0916 0.4206
Echinococcus multilocularis acetylcholinesterase 0.0137 0.0916 1
Loa Loa (eye worm) carboxylesterase 0.0023 0.0042 0.0194
Brugia malayi hypothetical protein 0.0023 0.0042 0.0059
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.014 0.1532
Brugia malayi Carboxylesterase family protein 0.0137 0.0916 0.1267
Loa Loa (eye worm) STAT protein 0.0303 0.2177 1
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.003 0.0042
Loa Loa (eye worm) carboxylesterase 0.0023 0.0042 0.0194
Schistosoma mansoni acetylcholinesterase 0.0023 0.0042 0.0462
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.003 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2052 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.014 0.1532
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0042 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.014 0.1532
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.014 0.1532
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0042 0.0462
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0042 0.0462
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.0042 0.0462
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Brugia malayi Carboxylesterase family protein 0.0137 0.0916 0.1267
Echinococcus granulosus dna polymerase eta 0.0022 0.003 0.033
Onchocerca volvulus 0.0286 0.2052 0.2018
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.003 0.033
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.0194
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0292 0.0404
Echinococcus multilocularis acetylcholinesterase 0.0137 0.0916 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.0042 0.0462
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0292 0.0404
Brugia malayi Carboxylesterase family protein 0.0023 0.0042 0.0059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 11.6891 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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