Detailed information for compound 657441

Basic information

Technical information
  • TDR Targets ID: 657441
  • Name: (4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitro phenyl)piperazin-1-yl]methanone
  • MW: 410.466 | Formula: C22H26N4O4
  • H donors: 0 H acceptors: 3 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(c(c1)N1CCOCC1)[N+](=O)[O-]
  • InChi: 1S/C22H26N4O4/c1-17-2-4-18(5-3-17)22(27)25-10-8-23(9-11-25)19-6-7-20(26(28)29)21(16-19)24-12-14-30-15-13-24/h2-7,16H,8-15H2,1H3
  • InChiKey: ABFMFDYEFGZMCF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-methylphenyl)-[4-(3-morpholino-4-nitro-phenyl)piperazin-1-yl]methanone
  • (4-methylphenyl)-[4-(3-morpholino-4-nitrophenyl)-1-piperazinyl]methanone
  • (4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitro-phenyl)piperazin-1-yl]methanone
  • A2480/0105373
  • ZINC04543692
  • 4-{5-[4-(4-methylbenzoyl)-1-piperazinyl]-2-nitrophenyl}morpholine
  • MLS000573293
  • SMR000194795
  • Oprea1_827478

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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 japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax aldehyde reductase, putative 0.0058 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1082 0.1082
Echinococcus multilocularis aldo keto reductase 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1082 0.1082
Trichomonas vaginalis aldo/keto reductase, putative 0.02 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 1 1
Echinococcus granulosus aldehyde reductase 0.0142 0.5922 0.5922
Loa Loa (eye worm) oxidoreductase 0.02 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1082 0.1082
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Leishmania major aldo-keto reductase-like protein 0.02 1 1
Entamoeba histolytica hypothetical protein 0.0074 0.1113 0.1113
Onchocerca volvulus 0.02 1 1
Entamoeba histolytica aldose reductase, putative 0.02 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1082 0.1082
Schistosoma mansoni hypothetical protein 0.0164 0.747 0.747
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Echinococcus granulosus hypothetical protein 0.02 1 1
Echinococcus multilocularis aldo keto reductase 0.02 1 1
Trypanosoma cruzi aldo-keto reductase 0.02 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1082 0.1082
Schistosoma mansoni hypothetical protein 0.0164 0.747 0.747
Toxoplasma gondii aldose reductase, putative 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Entamoeba histolytica aldose reductase, putative 0.02 1 1
Echinococcus multilocularis aldo keto reductase 0.02 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0142 0.5922 0.5922
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1082 0.1082
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.1113 0.1113
Onchocerca volvulus 0.02 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Loa Loa (eye worm) oxidoreductase 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Onchocerca volvulus 0.02 1 1
Schistosoma mansoni hypothetical protein 0.0074 0.1113 0.1113
Entamoeba histolytica hypothetical protein 0.0074 0.1113 0.1113
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.02 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0058 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Onchocerca volvulus 0.02 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.02 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Onchocerca volvulus 0.02 1 1
Mycobacterium ulcerans oxidoreductase 0.02 1 1
Onchocerca volvulus 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Schistosoma mansoni pol-related 0.02 1 1
Leishmania major prostaglandin f synthase, putative 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Echinococcus granulosus geminin 0.0164 0.747 0.747
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.02 1 1
Echinococcus multilocularis geminin 0.0164 0.747 0.747
Loa Loa (eye worm) oxidoreductase 0.02 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1082 0.1082
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Giardia lamblia Aldose reductase 0.02 1 0.5
Echinococcus multilocularis aldo keto reductase 0.02 1 1
Schistosoma mansoni aldo-keto reductase 0.02 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1082 0.1082
Trypanosoma brucei prostaglandin f synthase 0.02 1 1
Entamoeba histolytica hypothetical protein 0.0074 0.1113 0.1113
Schistosoma mansoni aldo-keto reductase 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 1 1
Echinococcus granulosus aldo keto reductase 0.02 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.02 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.02 1 1
Loa Loa (eye worm) oxidoreductase 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1082 0.1082
Echinococcus granulosus aldo keto reductase 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Loa Loa (eye worm) oxidoreductase 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.02 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.1113 0.1113
Trichomonas vaginalis aldo/keto reductase, putative 0.02 1 1
Echinococcus multilocularis aldehyde reductase 0.0142 0.5922 0.5922
Echinococcus granulosus aldo keto reductase 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 1 1
Brugia malayi hypothetical protein 0.0074 0.1113 0.1113
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0058 0 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.1113 0.1113
Entamoeba histolytica aldose reductase, putative 0.02 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1082 0.1082
Giardia lamblia Aldose reductase 0.02 1 0.5
Entamoeba histolytica hypothetical protein 0.0074 0.1113 0.1113
Mycobacterium tuberculosis Probable oxidoreductase 0.02 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 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) 15.8489 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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

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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