Detailed information for compound 1374083

Basic information

Technical information
  • TDR Targets ID: 1374083
  • Name: 1-methyl-10-(4-methylphenyl)-6,7,8,9-tetrahyd ropurino[8,7-b][1,3]diazepine-2,4-dione
  • MW: 325.365 | Formula: C17H19N5O2
  • H donors: 1 H acceptors: 3 LogP: 2.19 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)N1CCCCn2c1nc1c2c(=O)[nH]c(=O)n1C
  • InChi: 1S/C17H19N5O2/c1-11-5-7-12(8-6-11)21-9-3-4-10-22-13-14(18-16(21)22)20(2)17(24)19-15(13)23/h5-8H,3-4,9-10H2,1-2H3,(H,19,23,24)
  • InChiKey: SYUXLHRDEOEQBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-methyl-10-(4-methylphenyl)-6,7,8,9-tetrahydropurino[8,7-b][1,3]diazepine-2,4-quinone
  • MLS000037471
  • SMR000038463
  • STOCK1S-06703
  • ZINC00493815
  • Oprea1_070190

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3161 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.273 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.273 0.1584
Echinococcus granulosus intermediate filament protein 0.0033 0.3161 0.2925
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Schistosoma mansoni lamin 0.0033 0.3161 0.2083
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3161 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus multilocularis lamin dm0 0.0033 0.3161 0.2925
Loa Loa (eye worm) hypothetical protein 0.0032 0.3061 0.9684
Loa Loa (eye worm) hypothetical protein 0.0016 0.0334 0.1057
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.1362 0.1063
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3161 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.273 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.1362 0.2906
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Entamoeba histolytica hypothetical protein 0.003 0.273 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.1369 0.0008
Loa Loa (eye worm) hypothetical protein 0.0015 0.0234 0.0741
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.3161 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.1362 0.4307
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Loa Loa (eye worm) hypothetical protein 0.0015 0.0234 0.0741
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.1362 0.2906
Echinococcus granulosus lamin dm0 0.0033 0.3161 0.2925
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.1362 0.1063
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.1362 0.4307
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.1362 0.4987
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0624 0.1975
Brugia malayi intermediate filament protein 0.0033 0.3161 1
Echinococcus multilocularis musashi 0.0033 0.3161 0.2925
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus multilocularis serine protein kinase ATM 0.003 0.273 0.2479
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Giardia lamblia GTOR 0.0022 0.1362 0.5
Echinococcus granulosus lamin 0.0033 0.3161 0.2925
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.273 0.8301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.1362 0.1063
Toxoplasma gondii FATC domain-containing protein 0.003 0.273 0.273
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Schistosoma mansoni intermediate filament proteins 0.0033 0.3161 0.2083
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.273 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Loa Loa (eye worm) hypothetical protein 0.0026 0.2025 0.6407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus multilocularis lamin 0.0033 0.3161 0.2925
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Onchocerca volvulus 0.0033 0.3161 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.1362 0.1362
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.1362 0.1063
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.1362 0.4987
Onchocerca volvulus 0.0033 0.3161 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.1369 0.0052
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.1362 0.4987
Schistosoma mansoni lamin 0.0033 0.3161 0.2083
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.2025 0.4849
Echinococcus granulosus serine protein kinase ATM 0.003 0.273 0.2479

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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) 9.285 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (binding) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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