Detailed information for compound 1307663

Basic information

Technical information
  • TDR Targets ID: 1307663
  • Name: 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-y l)-1-phenylpyridazin-4-one
  • MW: 313.378 | Formula: C15H15N5OS
  • H donors: 0 H acceptors: 3 LogP: 2.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SC)nnc1c1nn(ccc1=O)c1ccccc1
  • InChi: 1S/C15H15N5OS/c1-3-19-14(16-17-15(19)22-2)13-12(21)9-10-20(18-13)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
  • InChiKey: RUQLOFJYCULHDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-phenyl-pyridazin-4-one
  • 3-[4-ethyl-5-(methylthio)-1,2,4-triazol-3-yl]-1-phenyl-4-pyridazinone
  • 3-[4-ethyl-5-(methylthio)-1,2,4-triazol-3-yl]-1-phenyl-pyridazin-4-one
  • 3-[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-phenyl-4(1H)-pyridazinone
  • MLS000721263
  • SMR000335691
  • 6P-671S
  • ZINC01394419
  • Oprea1_604385

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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 Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0025 0.0025
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Schistosoma mansoni acetylcholinesterase 0.0508 0.1591 0.1591
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0508 0.1591 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0003 0.0003
Brugia malayi beta-lactamase 0.0043 0.0028 0.0028
Echinococcus granulosus neuroligin 0.0508 0.1591 0.1591
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0844 0.5217
Brugia malayi Pre-SET motif family protein 0.0251 0.0727 0.0727
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Brugia malayi Carboxylesterase family protein 0.3009 1 1
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0028 0.0028
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0028 0.0028
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0508 0.1591 0.1591
Brugia malayi beta-lactamase family protein 0.0043 0.0028 0.0028
Brugia malayi beta-lactamase family protein 0.0043 0.0028 0.0028
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0003 0.0003
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0508 0.1591 0.1591
Brugia malayi jmjC domain containing protein 0.0115 0.0269 0.0269
Toxoplasma gondii ABC1 family protein 0.0043 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0003
Brugia malayi Carboxylesterase family protein 0.0508 0.1591 0.1591
Plasmodium falciparum phd finger protein, putative 0.0035 0 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0003 0.1018
Echinococcus granulosus carboxylesterase 5A 0.3009 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Mycobacterium tuberculosis Carboxylesterase LipT 0.0508 0.1591 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0269 0.0269
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0205 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0028 0.0028
Onchocerca volvulus 0.0508 0.1591 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.019 0.019
Schistosoma mansoni neuroligin 3 (S09 family) 0.0508 0.1591 0.1591
Onchocerca volvulus 0.0043 0.0028 0.0175
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.006 0.0085 0.0085
Onchocerca volvulus 0.0043 0.0028 0.0175
Schistosoma mansoni gliotactin 0.0508 0.1591 0.1591
Brugia malayi hypothetical protein 0.0508 0.1591 0.1591
Echinococcus granulosus acetylcholinesterase 0.3009 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.3009 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0028 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0508 0.1591 1
Onchocerca volvulus 0.0036 0.0003 0.0018
Trichomonas vaginalis spcc417.12 protein, putative 0.0508 0.1591 1
Onchocerca volvulus 0.0508 0.1591 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0028 0.0028
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0508 0.1591 0.1591
Brugia malayi Pre-SET motif family protein 0.0036 0.0003 0.0003
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0508 0.1591 0.1591
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0046 0.0046
Echinococcus granulosus acetylcholinesterase 0.3009 1 1
Loa Loa (eye worm) hypothetical protein 0.3009 1 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0046 0.0046
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0205 0.057 0.057
Loa Loa (eye worm) carboxylesterase 0.0508 0.1591 0.1591
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0727 0.0727
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0003 0.0003
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0028 0.5
Onchocerca volvulus 0.0043 0.0028 0.0175
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0028 0.5
Onchocerca volvulus 0.0508 0.1591 1
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Loa Loa (eye worm) carboxylesterase 0.3009 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0508 0.1591 0.1591
Brugia malayi Carboxylesterase family protein 0.0508 0.1591 0.1591
Echinococcus granulosus BC026374 protein S09 family 0.0508 0.1591 0.1591
Echinococcus multilocularis acetylcholinesterase 0.3009 1 1
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0003 0.0003
Onchocerca volvulus 0.0508 0.1591 1
Brugia malayi Carboxylesterase family protein 0.0508 0.1591 0.1591
Echinococcus granulosus geminin 0.0205 0.057 0.057
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0508 0.1591 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0025 0.0025
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0025 0.0025
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0269 0.0269
Loa Loa (eye worm) carboxylesterase 0.0508 0.1591 0.1591
Brugia malayi jmjC domain containing protein 0.0043 0.0025 0.0025
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0003 0.1018
Brugia malayi Carboxylesterase family protein 0.0508 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0025 0.0025
Echinococcus multilocularis BC026374 protein (S09 family) 0.0508 0.1591 0.1591
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0028 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0508 0.1591 0.1591
Echinococcus multilocularis acetylcholinesterase 0.3009 1 1
Leishmania major hypothetical protein, conserved 0.0043 0.0028 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0003 0.0003
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0508 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.3009 1 1
Onchocerca volvulus 0.0508 0.1591 1
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.0508 0.1591 0.1591
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0816 0.5039
Mycobacterium leprae Probable lipase LipE 0.0043 0.0028 0.5
Echinococcus multilocularis carboxylesterase 5A 0.3009 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0028 0.0028
Echinococcus multilocularis neuroligin 0.0508 0.1591 0.1591
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0028 0.5
Onchocerca volvulus 0.0286 0.0844 0.5301
Schistosoma mansoni BC026374 protein (S09 family) 0.0508 0.1591 0.1591
Echinococcus multilocularis geminin 0.0205 0.057 0.057
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3009 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0508 0.1591 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3663 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 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) 5.0119 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 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

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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