Detailed information for compound 1379144

Basic information

Technical information
  • TDR Targets ID: 1379144
  • Name: (E)-3-dimethylamino-1-(5-morpholin-4-yl-2-nit rophenyl)prop-2-en-1-one
  • MW: 305.329 | Formula: C15H19N3O4
  • H donors: 0 H acceptors: 3 LogP: 1.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(/C=C/C(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1)C
  • InChi: 1S/C15H19N3O4/c1-16(2)6-5-15(19)13-11-12(3-4-14(13)18(20)21)17-7-9-22-10-8-17/h3-6,11H,7-10H2,1-2H3/b6-5+
  • InChiKey: VZKHSJRKJCERIQ-AATRIKPKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-3-dimethylamino-1-(5-morpholino-2-nitro-phenyl)prop-2-en-1-one
  • (E)-3-dimethylamino-1-(5-morpholino-2-nitrophenyl)prop-2-en-1-one
  • (E)-3-dimethylamino-1-(5-morpholin-4-yl-2-nitro-phenyl)prop-2-en-1-one
  • (E)-3-(dimethylamino)-1-(5-morpholino-2-nitrophenyl)-2-propen-1-one
  • MLS000763822
  • SMR000336447
  • ZINC04052537
  • 4W-0252

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.2653 0.3369
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1103 0.416
Leishmania major hypothetical protein, conserved 0.003 0.1103 0.1547
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.2653 0.442
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0129 0.6952 0.8837
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.00000000032033 0.0000000012075
Schistosoma mansoni kinase 0.0057 0.2704 0.2704
Brugia malayi hypothetical protein 0.003 0.1103 0.1839
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1103 0.1547
Toxoplasma gondii thioredoxin reductase 0.0057 0.2653 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3837 0.3837
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.046 0.0436
Mycobacterium tuberculosis Probable reductase 0.0129 0.6952 0.8837
Trichomonas vaginalis glutathione reductase, putative 0.002 0.046 0.0436
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1103 0.297
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3837 0.3837
Mycobacterium ulcerans flavoprotein disulfide reductase 0.002 0.046 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.046 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0113 0.6001 1
Trichomonas vaginalis mercuric reductase, putative 0.002 0.046 0.0436
Schistosoma mansoni hypothetical protein 0.0014 0.0107 0.0107
Echinococcus multilocularis bloom syndrome protein 0.0029 0.1001 0.1667
Echinococcus granulosus tar DNA binding protein 0.0076 0.3837 0.6394
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.1001 0.137
Treponema pallidum NADH oxidase 0.002 0.046 0.5
Echinococcus granulosus bloom syndrome protein 0.0029 0.1001 0.1667
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3837 0.3837
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0129 0.6952 0.8837
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.1001 0.137
Loa Loa (eye worm) RecQ helicase 0.0029 0.1001 0.1271
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.1001 0.1667
Plasmodium falciparum glutathione reductase 0.0057 0.2653 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0113 0.6001 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0143 0.7807 1
Brugia malayi TAR-binding protein 0.0076 0.3837 0.6394
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.002 0.046 0.0436
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0794 0.2991
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3837 0.3837
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2616 0.4157
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.046 0.046
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.2653 0.442
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1103 0.416
Brugia malayi glutathione reductase 0.0057 0.2653 0.442
Trypanosoma brucei trypanothione reductase 0.0057 0.2653 0.4221
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0435 0.164
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.046 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.046 0.0766
Schistosoma mansoni serine/threonine protein kinase 0.0113 0.6001 0.6001
Onchocerca volvulus Serine\/threonine kinase homolog 0.0113 0.6001 0.5
Plasmodium vivax glutathione reductase, putative 0.0057 0.2653 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.046 0.5
Giardia lamblia Kinase, PLK 0.0113 0.6001 1
Toxoplasma gondii NADPH-glutathione reductase 0.002 0.046 0.1733
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0014 0.0151 0.0252
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.046 0.0436
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1103 0.1547
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.002 0.046 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0143 0.7807 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3837 0.4874
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0107 0.0178
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Leishmania major trypanothione reductase 0.0057 0.2653 0.4221
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.002 0.046 0.005
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.002 0.046 0.1733
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3837 0.6394
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0107 0.0178
Brugia malayi Thioredoxin reductase 0.0057 0.2653 0.442
Loa Loa (eye worm) glutathione reductase 0.0057 0.2653 0.3369
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.046 0.0766
Loa Loa (eye worm) hypothetical protein 0.003 0.1103 0.1401
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Trypanosoma cruzi trypanothione reductase, putative 0.002 0.046 0.0436
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3837 0.3837
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.002 0.046 0.005
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3837 0.6394
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0129 0.6952 0.8837
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0113 0.6001 0.7622
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.002 0.046 0.1733
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0143 0.7807 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.002 0.046 0.1733
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.002 0.046 0.0436
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.2653 0.4221
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.002 0.046 0.0436
Loa Loa (eye worm) hypothetical protein 0.0144 0.7873 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.002 0.046 0.0436
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0129 0.6952 0.8837
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.046 0.0766
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1103 0.1547
Leishmania major acetoin dehydrogenase e3 component-like protein 0.002 0.046 0.0436
Plasmodium falciparum thioredoxin reductase 0.002 0.046 0.1733
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Entamoeba histolytica serine/threonine protein kinase, putative 0.0113 0.6001 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.002 0.046 0.0436
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0113 0.6001 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.2653 0.2985
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3837 0.4874
Mycobacterium tuberculosis Probable dehydrogenase 0.0129 0.6952 0.8837
Leishmania major dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0143 0.7807 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1103 0.416
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2616 0.4157
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0014 0.0151 0.0252
Trypanosoma brucei polo-like protein kinase 0.0113 0.6001 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.002 0.046 0.5
Plasmodium falciparum glutathione reductase 0.002 0.046 0.1733
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Brugia malayi RNA binding protein 0.0076 0.3837 0.6394
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0113 0.6001 1
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.6001 1
Brugia malayi hypothetical protein 0.002 0.0463 0.0772
Loa Loa (eye worm) RNA binding protein 0.0076 0.3837 0.4874
Trypanosoma cruzi polo-like protein kinase, putative 0.0113 0.6001 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0.046 0.0766
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.2653 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0642 0.0642
Leishmania major dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.046 0.0436
Trypanosoma cruzi polo-like protein kinase, putative 0.0113 0.6001 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.2653 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1312 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.9935 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 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 (functional) = 39.8107 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 (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.