Detailed information for compound 1289189

Basic information

Technical information
  • TDR Targets ID: 1289189
  • Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin -1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazol ine-2,4-dione
  • MW: 496.512 | Formula: C25H28N4O7
  • H donors: 1 H acceptors: 3 LogP: 1.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2[nH]c(=O)n(c(=O)c2cc1OC)CCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C25H28N4O7/c1-33-20-12-17-18(13-21(20)34-2)26-25(32)29(24(17)31)6-5-23(30)28-9-7-27(8-10-28)14-16-3-4-19-22(11-16)36-15-35-19/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,26,32)
  • InChiKey: PCZSFDVUNYTLEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-propyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
  • 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
  • 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-keto-propyl]-6,7-dimethoxy-1H-quinazoline-2,4-quinone
  • 3-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}-6,7-dimethoxyquinazoline-2,4(1H,3H)-dione
  • MLS000730077
  • SMR000308354
  • EU-0089720

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0049 0.1155 0.2179
Echinococcus granulosus expressed conserved protein 0.0112 0.4634 0.5795
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0012
Mycobacterium ulcerans hypothetical protein 0.0032 0.0178 0.5
Echinococcus multilocularis protein dispatched 1 0.0058 0.1659 0.1934
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.5302 0.6662
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.5035 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5302 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.3009 0.5674
Loa Loa (eye worm) hypothetical protein 0.0119 0.5035 0.5776
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0178 1
Trichomonas vaginalis esterase, putative 0.0032 0.0178 0.001
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.1258 0.1108
Mycobacterium ulcerans beta-lactamase 0.0032 0.0178 0.5
Leishmania major hypothetical protein, conserved 0.0032 0.0178 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0012
Echinococcus granulosus beta LACTamase domain containing family member 0.0032 0.0178 0.0013
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.7875 1
Brugia malayi Pre-SET motif family protein 0.0183 0.8594 1
Trypanosoma brucei hypothetical protein, conserved 0.0032 0.0178 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5302 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0012
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5302 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.5035 0.6315
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0032 0.0178 0.0012
Loa Loa (eye worm) hypothetical protein 0.0051 0.1258 0.1293
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.5035 0.5776
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.7875 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.1258 0.1293
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0032 0.0178 0.0012
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0178 0.001
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.1258 0.1414
Echinococcus granulosus Protein patched homolog 1 0.0051 0.1258 0.1414
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0012
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0012
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.0178 0.0336
Mycobacterium ulcerans esterase/lipase LipP 0.0032 0.0178 0.5
Schistosoma mansoni patched 1 0.0051 0.1258 0.2372
Brugia malayi Melibiase family protein 0.0082 0.3009 0.3371
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0183 0.8594 1
Brugia malayi CHE-14 protein 0.0051 0.1258 0.1293
Mycobacterium ulcerans lipase LipD 0.0032 0.0178 0.5
Loa Loa (eye worm) beta-lactamase 0.0032 0.0178 0.0012
Echinococcus multilocularis beta LACTamase domain containing family member 0.0032 0.0178 0.0013
Toxoplasma gondii ABC1 family protein 0.0032 0.0178 0.002
Plasmodium falciparum flap endonuclease 1 0.0031 0.0168 0.5
Echinococcus multilocularis protein patched 0.0051 0.1258 0.1414
Mycobacterium leprae Probable lipase LipE 0.0032 0.0178 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.3009 0.5674
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.5138 0.9689
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.5302 0.6662
Brugia malayi beta-lactamase family protein 0.0032 0.0178 0.0012
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.1258 0.1414
Toxoplasma gondii melibiase subfamily protein 0.0124 0.5302 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0178 0.001
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.5302 0.6662
Schistosoma mansoni hypothetical protein 0.0049 0.1155 0.2179
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0012
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0178 0.001
Brugia malayi beta-lactamase family protein 0.0032 0.0178 0.0012
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0178 0.001
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.5035 0.6315
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0178 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.3009 0.3371
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0178 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5302 1
Mycobacterium leprae conserved hypothetical protein 0.0032 0.0178 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.1155 0.2179
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0202 0.9665 1
Brugia malayi beta-lactamase 0.0032 0.0178 0.0012
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0168 0.5
Echinococcus multilocularis expressed conserved protein 0.0112 0.4634 0.5795
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0032 0.0178 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1897 0.2051
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.3009 0.2889
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.0178 0.0336
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0178 0.001
Schistosoma mansoni hypothetical protein 0.0049 0.1155 0.2179

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 37.6505 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

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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