Detailed information for compound 1313954

Basic information

Technical information
  • TDR Targets ID: 1313954
  • Name: (5Z)-1-methyl-5-[[(1,7,7-trimethyl-6-bicyclo[ 2.2.1]heptanyl)amino]methylidene]-1,3-diazina ne-2,4,6-trione
  • MW: 305.372 | Formula: C16H23N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C(=O)NC(=O)/C(=C/NC2CC3C(C2(C)CC3)(C)C)/C1=O
  • InChi: 1S/C16H23N3O3/c1-15(2)9-5-6-16(15,3)11(7-9)17-8-10-12(20)18-14(22)19(4)13(10)21/h8-9,11,17H,5-7H2,1-4H3,(H,18,20,22)/b10-8-
  • InChiKey: GJEOSPDOTNOWGL-NTMALXAHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5Z)-1-methyl-5-[[(1,7,7-trimethylnorbornan-2-yl)amino]methylene]hexahydropyrimidine-2,4,6-trione
  • (5Z)-1-methyl-5-[[(1,7,7-trimethyl-2-norbornanyl)amino]methylene]hexahydropyrimidine-2,4,6-trione
  • (5Z)-5-[(2-bornylamino)methylene]-1-methyl-barbituric acid
  • MLS000082048
  • SMR000046520

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0946 0.0535
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0321 0.0416
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0946 0.1033
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0321 0.0262
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0946 0.1033
Mycobacterium tuberculosis Conserved protein 0.0043 0.0946 0.1033
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3434 0.3136
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0946 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.3434 0.5133
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.3434 0.51
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0946 0.1356
Mycobacterium ulcerans lipase LipD 0.0043 0.0946 0.6008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0137 0.0205
Onchocerca volvulus 0.0047 0.1043 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0434 0.0586
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0946 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0321 0.0416
Trichomonas vaginalis esterase, putative 0.0043 0.0946 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0321 0.1363
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0321 0.1363
Loa Loa (eye worm) TAR-binding protein 0.0124 0.3434 0.5133
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0714 0.0293
Mycobacterium ulcerans hypothetical protein 0.0043 0.0946 0.6008
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0321 0.1363
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.669 0.669
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1483 1
Echinococcus multilocularis lamin 0.0027 0.0434 0.0434
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1043 0.1502
Loa Loa (eye worm) hypothetical protein 0.0043 0.0946 0.1414
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0946 0.0535
Echinococcus multilocularis musashi 0.0027 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0228 0.669 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0321 0.1363
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0946 0.6008
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0137 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8222 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0321 0.0416
Echinococcus granulosus lamin 0.0027 0.0434 0.0434
Brugia malayi MH2 domain containing protein 0.0118 0.3273 0.4858
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0321 0.1363
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0946 0.1033
Loa Loa (eye worm) hypothetical protein 0.0017 0.0137 0.0205
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0946 0.1033
Entamoeba histolytica hypothetical protein 0.0036 0.0714 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0137 0.0205
Loa Loa (eye worm) RNA binding protein 0.0124 0.3434 0.5133
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3434 0.3136
Loa Loa (eye worm) hypothetical protein 0.0043 0.0946 0.1414
Brugia malayi hypothetical protein 0.0036 0.0714 0.1007
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1483 0.1097
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1483 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0321 0.0262
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3434 0.3136
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0946 0.5
Onchocerca volvulus 0.0043 0.0946 0.8658
Echinococcus multilocularis lamin dm0 0.0027 0.0434 0.0434
Onchocerca volvulus 0.0027 0.0434 0.1564
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3273 0.4893
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1483 1
Entamoeba histolytica hypothetical protein 0.0036 0.0714 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0946 0.5
Brugia malayi hypothetical protein 0.0228 0.669 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0714 0.0714
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0321 0.1363
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0946 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.1043 0.0636
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1483 0.1097
Loa Loa (eye worm) hypothetical protein 0.0017 0.0137 0.0205
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0946 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.0946 0.5378
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3434 0.3136
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.669 0.669
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0946 0.1033
Mycobacterium tuberculosis Conserved protein 0.0043 0.0946 0.1033
Brugia malayi beta-lactamase 0.0043 0.0946 0.1356
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0946 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0946 0.6008
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0946 0.0946
Brugia malayi beta-lactamase family protein 0.0043 0.0946 0.1356
Brugia malayi intermediate filament protein 0.0027 0.0434 0.0586
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0946 0.1033
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3434 0.3136
Loa Loa (eye worm) hypothetical protein 0.0043 0.0946 0.1414
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0434 0.0648
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0946 1
Onchocerca volvulus 0.0027 0.0434 0.1564
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1483 0.1695
Schistosoma mansoni hypothetical protein 0.0036 0.0714 0.0293
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1483 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0137 0.0036
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0434 0.0648
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0946 0.0946
Brugia malayi beta-lactamase family protein 0.0043 0.0946 0.1356
Onchocerca volvulus 0.0043 0.0946 0.8658
Mycobacterium tuberculosis Conserved protein 0.0043 0.0946 0.1033
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0137 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0714 1
Echinococcus granulosus tar DNA binding protein 0.0124 0.3434 0.3434
Loa Loa (eye worm) hypothetical protein 0.0023 0.0321 0.048
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0946 0.6008
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0714 0.0714
Echinococcus multilocularis tar DNA binding protein 0.0124 0.3434 0.3434
Echinococcus granulosus lamin dm0 0.0027 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0023 0.0321 0.048
Loa Loa (eye worm) beta-lactamase 0.0043 0.0946 0.1414
Loa Loa (eye worm) hypothetical protein 0.0043 0.0946 0.1414
Loa Loa (eye worm) hypothetical protein 0.0023 0.0321 0.048
Loa Loa (eye worm) hypothetical protein 0.0027 0.0434 0.0648
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0321 0.1363
Onchocerca volvulus 0.0043 0.0946 0.8658
Brugia malayi TAR-binding protein 0.0124 0.3434 0.51
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0321 0.1363
Schistosoma mansoni survival motor neuron protein 0.0047 0.1043 0.0636
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0946 0.1033
Loa Loa (eye worm) hypothetical protein 0.0043 0.0946 0.1414
Loa Loa (eye worm) hypothetical protein 0.0043 0.0946 0.1414
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3273 0.4893
Echinococcus granulosus intermediate filament protein 0.0027 0.0434 0.0434
Mycobacterium leprae Probable lipase LipE 0.0043 0.0946 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0418 0.0625
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1483 0.1483
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0946 0.1414
Entamoeba histolytica hypothetical protein 0.0036 0.0714 1
Brugia malayi RNA binding protein 0.0124 0.3434 0.51
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0946 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0045 0.0067
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1483 0.1483
Loa Loa (eye worm) hypothetical protein 0.0017 0.0137 0.0205
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0946 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1483 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 13.1154 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) 18.526 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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