Detailed information for compound 1236952

Basic information

Technical information
  • TDR Targets ID: 1236952
  • Name: 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[4,3-d] pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl) ethyl]propanamide
  • MW: 461.579 | Formula: C25H27N5O2S
  • H donors: 1 H acceptors: 3 LogP: 4.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)CCNC(=O)C(n1nc(C)c2c(c1=O)nn(c2C)c1ccccc1)C
  • InChi: 1S/C25H27N5O2S/c1-16-22-17(2)29(20-8-6-5-7-9-20)28-23(22)25(32)30(27-16)18(3)24(31)26-15-14-19-10-12-21(33-4)13-11-19/h5-13,18H,14-15H2,1-4H3,(H,26,31)
  • InChiKey: FKRYSSMPQXPDGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
  • 2-(3,4-dimethyl-7-oxo-2-phenyl-6-pyrazolo[4,3-d]pyridazinyl)-N-[2-[4-(methylthio)phenyl]ethyl]propanamide
  • 2-(7-keto-3,4-dimethyl-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)-N-[2-[4-(methylthio)phenyl]ethyl]propionamide
  • E854-1345
  • NCGC00125786-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0642 0.1631
Schistosoma mansoni thyroid hormone receptor 0.0019 0.0047 0.0119
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0019 0.0047 0.0054
Brugia malayi beta-lactamase 0.0043 0.0968 0.1112
Echinococcus multilocularis FTZ F1 alpha 0.0019 0.0047 0.0131
Onchocerca volvulus 0.0043 0.0968 0.0926
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0968 0.246
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0019 0.0047 0.0054
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0019 0.0047 0.0131
Leishmania major hypothetical protein, conserved 0.003 0.0482 0.2908
Schistosoma mansoni steroid hormone receptor ad4bp 0.0019 0.0047 0.0119
Echinococcus granulosus ecdysone induced protein 78C 0.0019 0.0047 0.0119
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0019 0.0047 0.0054
Trichomonas vaginalis sulfite reductase, putative 0.0028 0.0403 0.0123
Chlamydia trachomatis sulfite reductase 0.0017 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0968 0.0705
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0968 0.0705
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0.0047 0.0054
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0968 0.246
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0019 0.0047 0.0119
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0019 0.0047 0.0119
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0968 0.246
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0028 0.0403 0.1025
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0968 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0691 0.4302
Echinococcus multilocularis ecdysone induced protein 78C 0.0019 0.0047 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0.0047 0.0054
Brugia malayi flavodoxin family protein 0.0028 0.0403 0.0463
Onchocerca volvulus 0.0043 0.0968 0.0926
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0028 0.0403 0.1025
Brugia malayi FAD binding domain containing protein 0.0028 0.0403 0.0463
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0028 0.0403 0.1751
Brugia malayi hypothetical protein 0.002 0.0081 0.0093
Brugia malayi nuclear hormone receptor 0.0019 0.0047 0.0054
Plasmodium vivax SET domain protein, putative 0.0036 0.0691 0.5959
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0019 0.0047 0.0119
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0019 0.0047 0.0119
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0482 0.1403
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0019 0.0047 0.0054
Echinococcus multilocularis thyroid hormone receptor alpha 0.0019 0.0047 0.0131
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0691 0.1757
Schistosoma mansoni coup transcription factor 0.0019 0.0047 0.0119
Leishmania major hypothetical protein, conserved 0.0043 0.0968 1
Brugia malayi Steroid receptor seven-up type 2 0.0019 0.0047 0.0054
Schistosoma mansoni RAR-like nuclear receptor 0.0019 0.0047 0.0119
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.0047 0.0131
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Brugia malayi Nuclear hormone receptor-like 1 0.0019 0.0047 0.0054
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0019 0.0047 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0019 0.0047 0.0054
Mycobacterium ulcerans beta-lactamase 0.0043 0.0968 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0968 0.1112
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9692 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0968 0.0705
Schistosoma mansoni cytochrome P450 reductase 0.0028 0.0403 0.1025
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0113 0.3566 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0019 0.0047 0.0054
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0968 1
Leishmania major p450 reductase, putative 0.0028 0.0403 0.1751
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.0047 0.0119
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0019 0.0047 0.0119
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0968 0.0705
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0019 0.0047 0.0054
Schistosoma mansoni nuclear hormone receptor 0.0019 0.0047 0.0119
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0028 0.0403 0.1751
Loa Loa (eye worm) beta-lactamase 0.0043 0.0968 0.1112
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0028 0.0403 0.1131
Loa Loa (eye worm) FAD binding domain-containing protein 0.0028 0.0403 0.0463
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0968 0.1112
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 0.0047 0.0054
Brugia malayi photoreceptor-specific nuclear receptor 0.0019 0.0047 0.0054
Loa Loa (eye worm) hypothetical protein 0.0028 0.0403 0.0463
Toxoplasma gondii ABC1 family protein 0.0043 0.0968 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 0.0047 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0019 0.0047 0.0054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0019 0.0047 0.0054
Brugia malayi steroid hormone receptor 0.0019 0.0047 0.0054
Brugia malayi beta-lactamase family protein 0.0043 0.0968 0.1112
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0019 0.0047 0.0119
Echinococcus granulosus FTZ F1 alpha 0.0019 0.0047 0.0119
Brugia malayi ecdysteroid receptor 0.0019 0.0047 0.0054
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0.0047 0.0054
Brugia malayi beta-lactamase family protein 0.0043 0.0968 0.1112
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0691 0.1757
Loa Loa (eye worm) hypothetical protein 0.0043 0.0968 0.1112
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0691 0.1757
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0019 0.0047 0.0119
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0482 0.1403
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0019 0.0047 0.0119
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0691 0.1757
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0019 0.0047 0.0119
Loa Loa (eye worm) hypothetical protein 0.0043 0.0968 0.1112
Loa Loa (eye worm) hypothetical protein 0.0043 0.0968 0.1112
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0968 0.1112
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0968 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8707 1
Onchocerca volvulus 0.0043 0.0968 0.0926
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0691 0.1938
Brugia malayi hypothetical protein 0.003 0.0482 0.0554
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0019 0.0047 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0019 0.0047 0.0054
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.0047 0.0131
Loa Loa (eye worm) hypothetical protein 0.0043 0.0968 0.1112
Giardia lamblia Nitric oxide synthase, inducible 0.0025 0.0283 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0482 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0691 0.1938
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0019 0.0047 0.0054
Loa Loa (eye worm) steroid hormone receptor 0.0019 0.0047 0.0054
Mycobacterium leprae Probable lipase LipE 0.0043 0.0968 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0968 0.2714
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Loa Loa (eye worm) hypothetical protein 0.0036 0.0691 0.0794
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0123 0.3935 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Schistosoma mansoni thyroid hormone receptor 0.0019 0.0047 0.0119
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0968 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8707 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0968 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0028 0.0403 0.1131
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0019 0.0047 0.0054
Brugia malayi Pre-SET motif family protein 0.0036 0.0691 0.0794
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0968 0.0705
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0968 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0019 0.0047 0.0119
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0691 0.1757
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 0.0047 0.0054
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0968 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0482 0.1403
Schistosoma mansoni retinoic acid receptor RXR 0.0123 0.3935 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0047 0.0054
Loa Loa (eye worm) hypothetical protein 0.003 0.0482 0.0554
Brugia malayi nuclear receptor NHR-88 0.0019 0.0047 0.0054
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0482 0.2908
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0019 0.0047 0.0054
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0482 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0968 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0968 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0019 0.0047 0.0054
Onchocerca volvulus 0.0036 0.0691 0.0648
Loa Loa (eye worm) hypothetical protein 0.0043 0.0968 0.1112
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.0047 0.0119
Trichomonas vaginalis esterase, putative 0.0043 0.0968 0.0705
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0019 0.0047 0.0131
Giardia lamblia Hypothetical protein 0.0025 0.0283 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.3162 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) 7.0795 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 (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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