Detailed information for compound 1450066

Basic information

Technical information
  • TDR Targets ID: 1450066
  • Name: N-butyl-2-(3,4-dimethyl-2-phenylpyrazolo[3,4- d]pyridazin-7-yl)sulfanylacetamide
  • MW: 369.484 | Formula: C19H23N5OS
  • H donors: 1 H acceptors: 4 LogP: 3.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)CSc1nnc(c2c1nn(c2C)c1ccccc1)C
  • InChi: 1S/C19H23N5OS/c1-4-5-11-20-16(25)12-26-19-18-17(13(2)21-22-19)14(3)24(23-18)15-9-7-6-8-10-15/h6-10H,4-5,11-12H2,1-3H3,(H,20,25)
  • InChiKey: YGRKLWGOHFWRET-UHFFFAOYSA-N  

Network

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Synonyms

  • N-butyl-2-(3,4-dimethyl-2-phenyl-pyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-acetamide
  • N-butyl-2-[(3,4-dimethyl-2-phenyl-7-pyrazolo[3,4-d]pyridazinyl)thio]acetamide
  • N-butyl-2-[(3,4-dimethyl-2-phenyl-pyrazolo[3,4-d]pyridazin-7-yl)thio]acetamide
  • N-butyl-2-(3,4-dimethyl-2-phenyl-pyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-ethanamide
  • E860-2694
  • NCGC00126181-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038

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
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0176 0.579
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0304 1
Onchocerca volvulus 0.0319 0.2474 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0259 0.0444
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0029 0.0103 0.397
Entamoeba histolytica hypothetical protein 0.0043 0.0219 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.1271 0.2182
Onchocerca volvulus Huntingtin homolog 0.0129 0.0922 0.2683
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0889 0.7142 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0259 0.0444
Echinococcus multilocularis geminin 0.0179 0.1327 0.2279
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0259 0.1045
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0176 0.0646
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0176 0.579
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0259 0.0444
Trichomonas vaginalis pc-MYB2, putative 0.0029 0.0103 0.2764
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0081 0.2676
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0029 0.0103 0.397
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0889 0.7142 1
Schistosoma mansoni microtubule-associated protein tau 0.0728 0.5824 1
Echinococcus multilocularis microtubule associated protein 2 0.0728 0.5824 1
Trichomonas vaginalis MYB3r3, putative 0.0029 0.0103 0.2764
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0304 0.1227
Entamoeba histolytica hypothetical protein 0.0043 0.0219 1
Schistosoma mansoni alpha-glucosidase 0.0148 0.1075 0.1845
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0026 0.0105
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0029 0.0104 0.0382
Onchocerca volvulus Huntingtin homolog 0.0129 0.0922 0.2683
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0176 0.5396
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0259 0.0444
Brugia malayi MAP kinase sur-1 0.0054 0.0304 0.1227
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0081 0.2676
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0026 0.0045
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0304 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0103 0.2764
Brugia malayi hypothetical protein 0.0129 0.0922 0.3726
Entamoeba histolytica hypothetical protein 0.0043 0.0219 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0176 0.5396
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0304 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0103 0.2764
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0353 0.0605
Loa Loa (eye worm) hypothetical protein 0.0129 0.0922 0.3726
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0103 0.2764
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0349 0.2721 0.2702
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1238 1 1
Echinococcus granulosus tumor protein p63 0.0408 0.3205 0.5503
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0029 0.0103 0.397
Trichomonas vaginalis MYB72, putative 0.0029 0.0103 0.2764
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0895 0.3617
Onchocerca volvulus 0.0099 0.0677 0.1531
Loa Loa (eye worm) hypothetical protein 0.0319 0.2474 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0103 0.2764
Brugia malayi hypothetical protein 0.0043 0.0219 0.0887
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1238 1 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0103 0.2764
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0026 0.3197
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0176 0.5396
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0304 0.0521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0259 0.0444
Trichomonas vaginalis C-MYB, putative 0.0029 0.0103 0.2764
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0176 0.0711
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0304 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0026 0.0036
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0026 0.3197
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0026 0.0856
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0081 1
Trichomonas vaginalis C-MYB, putative 0.0029 0.0103 0.2764
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0219 0.0377
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0104 0.2805
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.0304 1
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0304 0.0521
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0176 0.579
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0176 0.5396
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0026 0.0856
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0176 0.7749
Schistosoma mansoni ap endonuclease 0.002 0.0026 0.0045
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0026 0.0856
Schistosoma mansoni hypothetical protein 0.0043 0.0219 0.0377
Trypanosoma brucei protein kinase, putative 0.0054 0.0304 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0304 0.1116
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0081 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0304 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0353 0.1425
Schistosoma mansoni alpha glucosidase 0.0038 0.0176 0.0302
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0176 0.0302
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0176 0.0302
Schistosoma mansoni alpha-glucosidase 0.0148 0.1075 0.1845
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.1271 0.5137
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0304 1
Brugia malayi hypothetical protein 0.0319 0.2474 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0304 1
Brugia malayi hypothetical protein 0.0027 0.0081 0.0328
Trypanosoma brucei glucosidase, putative 0.0038 0.0176 0.579
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0259 0.1045
Schistosoma mansoni hypothetical protein 0.0179 0.1327 0.2279
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0026 0.0856
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0029 0.0103 0.397
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0219 0.0377
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0895 0.3617
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0176 0.5396
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0026 0.0045
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0026 0.0105
Giardia lamblia Myb 1-like protein 0.0029 0.0104 0.2804
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0259 0.0444
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0219 0.0377
Echinococcus granulosus geminin 0.0179 0.1327 0.2279
Echinococcus granulosus microtubule associated protein 2 0.0728 0.5824 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0304 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0176 0.0711
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0176 0.5396
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0029 0.0103 0.397
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.1271 0.5137
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0304 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.1271 0.2182
Entamoeba histolytica hypothetical protein 0.0043 0.0219 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0081 1
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0304 0.0521
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1238 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0259 0.0444
Toxoplasma gondii exonuclease III APE 0.002 0.0026 0.0095
Trichomonas vaginalis pc-MYB2, putative 0.0029 0.0103 0.2764
Loa Loa (eye worm) hypothetical protein 0.0027 0.0081 0.0328
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0349 0.2721 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0304 0.0521
Schistosoma mansoni ap endonuclease 0.002 0.0026 0.0045
Brugia malayi hypothetical protein 0.0017 0.0004 0.0017
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0304 1
Leishmania major hypothetical protein, conserved 0.0027 0.0081 0.2676
Trichomonas vaginalis MYB, putative 0.0029 0.0104 0.2805
Echinococcus multilocularis tumor protein p63 0.0408 0.3205 0.5503
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0176 0.7749
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0176 0.5396
Schistosoma mansoni hypothetical protein 0.0179 0.1327 0.2279
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0304 0.0521
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0103 0.2764
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0176 0.5396
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0304 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0029 0.0104 0.2805
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0081 0.0299
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0081 0.2676
Brugia malayi MH2 domain containing protein 0.0126 0.0895 0.3617
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.1271 0.2182
Loa Loa (eye worm) hypothetical protein 0.0129 0.0922 0.3726
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0176 0.5396

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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

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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