Detailed information for compound 1439959

Basic information

Technical information
  • TDR Targets ID: 1439959
  • Name: 1-(4-methoxyphenyl)-5-[1-(2-piperazin-1-yleth ylamino)ethylidene]-1,3-diazinane-2,4,6-trion e
  • MW: 387.433 | Formula: C19H25N5O4
  • H donors: 3 H acceptors: 3 LogP: 1.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1C(=O)NC(=O)/C(=C(\NCCN2CCNCC2)/C)/C1=O
  • InChi: 1S/C19H25N5O4/c1-13(21-9-12-23-10-7-20-8-11-23)16-17(25)22-19(27)24(18(16)26)14-3-5-15(28-2)6-4-14/h3-6,20-21H,7-12H2,1-2H3,(H,22,25,27)/b16-13+
  • InChiKey: WJQZXMLQIUJINF-DTQAZKPQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5E)-1-(4-methoxyphenyl)-5-[1-(2-piperazin-1-ylethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
  • 1-(4-methoxyphenyl)-5-[1-(2-piperazin-1-ylethylamino)ethylidene]hexahydropyrimidine-2,4,6-trione
  • (5E)-1-(4-methoxyphenyl)-5-[1-(2-piperazin-1-ylethylamino)ethylidene]hexahydropyrimidine-2,4,6-trione
  • 1-(4-methoxyphenyl)-5-[1-[2-(1-piperazinyl)ethylamino]ethylidene]hexahydropyrimidine-2,4,6-trione
  • (5E)-1-(4-methoxyphenyl)-5-[1-[2-(1-piperazinyl)ethylamino]ethylidene]hexahydropyrimidine-2,4,6-trione
  • (5E)-1-(4-methoxyphenyl)-5-[1-(2-piperazin-1-ylethylamino)ethylidene]barbituric acid
  • 1-(4-methoxyphenyl)-5-[1-(2-piperazin-1-ylethylamino)ethylidene]barbituric acid
  • STOCK4S-03830
  • MLS000084187
  • SMR000043121

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0425 0.2654 1
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0425 0.2654 0.2112
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0425 0.2654 0.2112
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0425 0.2654 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0605 0.3985 0.3541
Onchocerca volvulus Matrilysin homolog 0.0224 0.1178 1
Loa Loa (eye worm) polyprenyl synthetase 0.0425 0.2654 0.2654
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0158 0.0687 0.0687
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1422 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0103 0.0103
Onchocerca volvulus 0.0091 0.0198 0.1679
Schistosoma mansoni hypothetical protein 0.0158 0.0687 0.05
Leishmania major polyprenyl synthase, putative 0.0605 0.3985 0.2945
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1422 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0264 0.1474 0.1302
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0158 0.0687 0.0687
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0518 0.3339 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1422 1 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0315 0.1849 0.1248
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1422 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.1422 1 1
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0518 0.3339 0.327
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0605 0.3985 0.3864
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0264 0.1474 0.1302
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0425 0.2654 0.2112
Leishmania major farnesyl pyrophosphate synthase 0.1422 1 1
Loa Loa (eye worm) matrixin family protein 0.0237 0.1273 0.1273
Schistosoma mansoni carbonic anhydrase-related 0.0158 0.0687 0.05
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0158 0.0687 0.0687
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1422 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0264 0.1474 0.1474
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0078 0.0103 0.0103
Loa Loa (eye worm) hypothetical protein 0.0158 0.0687 0.0687
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0425 0.2654 0.2112
Schistosoma mansoni glutathione synthetase 0.0425 0.2654 0.2506
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0264 0.1474 0.1474
Schistosoma mansoni carbonic anhydrase-related 0.0158 0.0687 0.05
Giardia lamblia Farnesyl diphosphate synthase 0.1422 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1422 1 0.5
Brugia malayi Matrixin family protein 0.0237 0.1273 0.1273
Loa Loa (eye worm) hypothetical protein 0.0146 0.0602 0.0602
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1422 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0605 0.3985 0.5
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0425 0.2654 0.2112
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0425 0.2654 0.1385
Loa Loa (eye worm) hypothetical protein 0.0158 0.0687 0.0687
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1422 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0158 0.0687 0.0687
Schistosoma mansoni trans-prenyltransferase 0.0425 0.2654 0.2506
Leishmania major solanesyl-diphosphate synthase, putative 0.0425 0.2654 0.1385
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1422 1 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0425 0.2654 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1422 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0264 0.1474 0.1474
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0146 0.0602 0.0412
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0425 0.2654 0.2112
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0158 0.0687 0.0687
Schistosoma mansoni carbonic anhydrase 0.0158 0.0687 0.05
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1422 1 1
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0425 0.2654 0.2578
Trypanosoma cruzi polyprenyl synthase, putative 0.0605 0.3985 0.2945
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0425 0.2654 0.1385
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0425 0.2654 0.1385
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0315 0.1849 0.1248
Loa Loa (eye worm) carbonic anhydrase 3 0.0264 0.1474 0.1474
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0518 0.3339 0.327
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0605 0.3985 0.3985
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0605 0.3985 0.3985
Schistosoma mansoni carbonic anhydrase-related 0.0158 0.0687 0.05
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0518 0.3339 1
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0425 0.2654 0.1385
Onchocerca volvulus Matrix metalloproteinase homolog 0.0143 0.0577 0.4894
Loa Loa (eye worm) hypothetical protein 0.0158 0.0687 0.0687
Brugia malayi Hemopexin family protein 0.0091 0.0198 0.0198
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1422 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0158 0.0687 0.0687
Trypanosoma cruzi polyprenyl synthase, putative 0.0605 0.3985 0.2945
Echinococcus multilocularis carbonic anhydrase II 0.0264 0.1474 0.0844
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0425 0.2654 0.2578
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1422 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1422 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0605 0.3985 0.3541
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0425 0.2654 0.5
Loa Loa (eye worm) matrixin family protein 0.0143 0.0577 0.0577
Echinococcus granulosus carbonic anhydrase II 0.0264 0.1474 0.0844
Brugia malayi Polyprenyl synthetase family protein 0.0425 0.2654 0.2654
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1422 1 1
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0518 0.3339 0.327

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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) 26.8545 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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 (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 (functional) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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