Detailed information for compound 1371273

Basic information

Technical information
  • TDR Targets ID: 1371273
  • Name: 1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpht halazine
  • MW: 310.417 | Formula: C17H18N4S
  • H donors: 0 H acceptors: 2 LogP: 2.74 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1nnc(c2c1cccc2)c1cccs1
  • InChi: 1S/C17H18N4S/c1-20-8-10-21(11-9-20)17-14-6-3-2-5-13(14)16(18-19-17)15-7-4-12-22-15/h2-7,12H,8-11H2,1H3
  • InChiKey: WIBKCSKSGSHGMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-methylpiperazin-1-yl)-4-(2-thienyl)phthalazine
  • 1-(4-methyl-1-piperazinyl)-4-(2-thienyl)phthalazine
  • 1-(4-methylpiperazin-1-yl)-4-thiophen-2-yl-phthalazine
  • T0510-9898
  • MLS001005063
  • SMR000377913
  • EU-0080269
  • Oprea1_834175

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 dihydrolipoamide dehydrogenase 0.0068 0.2655 0.1824
Loa Loa (eye worm) hypothetical protein 0.0059 0.2174 0.1731
Loa Loa (eye worm) hypothetical protein 0.004 0.1142 0.0598
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1267 0.0279
Chlamydia trachomatis glutamine binding protein 0.0097 0.4303 1
Entamoeba histolytica hypothetical protein 0.0043 0.1267 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0057 0.2094 0.12
Echinococcus multilocularis nmda type glutamate receptor 0.0135 0.6406 0.6
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.2174 0.1731
Brugia malayi hypothetical protein 0.003 0.0597 0.0615
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0057 0.2094 0.12
Brugia malayi glutathione reductase 0.0195 0.9711 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0057 0.2094 0.12
Brugia malayi Muscleblind-like protein 0.018 0.8895 0.9159
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0057 0.2094 0.12
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0068 0.2655 0.2258
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0057 0.2094 0.12
Schistosoma mansoni glutamate receptor NMDA 0.0057 0.2094 0.12
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.689 0.6905
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0068 0.2655 0.2258
Loa Loa (eye worm) hypothetical protein 0.018 0.8895 0.9104
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0068 0.2655 0.2734
Trichomonas vaginalis mercuric reductase, putative 0.0068 0.2655 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0068 0.2655 0.2258
Plasmodium falciparum glutathione reductase 0.0068 0.2655 0.2258
Entamoeba histolytica hypothetical protein 0.0043 0.1267 0.5
Brugia malayi hypothetical protein 0.0043 0.1267 0.1304
Plasmodium vivax thioredoxin reductase, putative 0.0195 0.9711 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0097 0.4303 0.2336
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0195 0.9711 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0195 0.9711 0.9679
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1267 0.0279
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1267 0.0279
Echinococcus granulosus glutamate receptor 2 0.0057 0.2094 0.12
Echinococcus multilocularis geminin 0.02 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0068 0.2655 0.2258
Schistosoma mansoni hypothetical protein 0.004 0.1142 0.0141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.2174 0.2239
Loa Loa (eye worm) hypothetical protein 0.018 0.8895 0.9104
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.689 0.6905
Brugia malayi Glutamate receptor 1 precursor 0.0038 0.1016 0.1046
Trichomonas vaginalis glutathione reductase, putative 0.0068 0.2655 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0068 0.2655 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0195 0.9711 0.9679
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0068 0.2655 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0057 0.2094 0.12
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.2174 0.2239
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0135 0.6406 0.6
Echinococcus granulosus muscleblind protein 0.018 0.8895 0.877
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0057 0.2094 0.12
Trypanosoma cruzi trypanothione reductase, putative 0.0068 0.2655 0.2258
Echinococcus multilocularis muscleblind protein 0.018 0.8895 0.877
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0068 0.2655 0.2258
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0097 0.4303 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0068 0.2655 0.2258
Entamoeba histolytica hypothetical protein 0.0043 0.1267 0.5
Plasmodium falciparum thioredoxin reductase 0.0068 0.2655 0.2258
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0068 0.2655 0.1824
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0068 0.2655 0.2258
Brugia malayi Thioredoxin reductase 0.0195 0.9711 1
Schistosoma mansoni hypothetical protein 0.02 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0038 0.1016 0.0459
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1142 0.1176
Giardia lamblia NADH oxidase lateral transfer candidate 0.0068 0.2655 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Toxoplasma gondii thioredoxin reductase 0.0195 0.9711 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Loa Loa (eye worm) glutathione reductase 0.0195 0.9711 1
Brugia malayi Glutamate receptor 2 precursor 0.0038 0.1016 0.1046
Plasmodium falciparum thioredoxin reductase 0.0195 0.9711 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0097 0.4303 1
Leishmania major trypanothione reductase 0.0195 0.9711 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0068 0.2655 0.2258
Brugia malayi MH2 domain containing protein 0.0144 0.689 0.7095
Echinococcus multilocularis muscleblind protein 1 0.018 0.8895 0.877
Schistosoma mansoni hypothetical protein 0.0043 0.1267 0.0279
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.005 0.1661 0.1711
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0097 0.4303 1
Plasmodium falciparum glutathione reductase 0.0195 0.9711 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0057 0.2094 0.12
Echinococcus granulosus nmda type glutamate receptor 0.0135 0.6406 0.6
Schistosoma mansoni hypothetical protein 0.02 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Entamoeba histolytica hypothetical protein 0.0043 0.1267 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0038 0.1016 0.0459
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0068 0.2655 0.2258
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0068 0.2655 0.2258
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0068 0.2655 0.2258
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0068 0.2655 0.1824
Plasmodium vivax glutathione reductase, putative 0.0195 0.9711 1
Trypanosoma cruzi trypanothione reductase, putative 0.0195 0.9711 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0068 0.2655 0.2258
Toxoplasma gondii NADPH-glutathione reductase 0.0068 0.2655 0.2258
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0068 0.2655 0.2258
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0068 0.2655 0.2258
Echinococcus multilocularis glutamate receptor 2 0.0057 0.2094 0.12
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0068 0.2655 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0097 0.4303 1
Loa Loa (eye worm) thioredoxin reductase 0.0195 0.9711 1
Trypanosoma brucei trypanothione reductase 0.0195 0.9711 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.005 0.1661 0.1711

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1169 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) 6.3096 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) 13.3714 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 37.933 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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