TDR Targets

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

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %

Ranking Plot

Putative Targets List

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

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

ChEMBL: CHEMBL1457507

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.

Detailed information for compound 1313954