Detailed information for compound 1255815

Basic information

Technical information
  • TDR Targets ID: 1255815
  • Name: 1-(phenylmethyl)-5-[1-(2-piperidin-1-ylethyla mino)ethylidene]-1,3-diazinane-2,4,6-trione
  • MW: 370.445 | Formula: C20H26N4O3
  • H donors: 2 H acceptors: 3 LogP: 2.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\1/C(=O)NC(=O)N(C1=O)Cc1ccccc1)/NCCN1CCCCC1
  • InChi: 1S/C20H26N4O3/c1-15(21-10-13-23-11-6-3-7-12-23)17-18(25)22-20(27)24(19(17)26)14-16-8-4-2-5-9-16/h2,4-5,8-9,21H,3,6-7,10-14H2,1H3,(H,22,25,27)/b17-15+
  • InChiKey: AVMJTHYXGQAEFM-BMRADRMJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5E)-1-(phenylmethyl)-5-[1-(2-piperidin-1-ylethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
  • 1-(phenylmethyl)-5-[1-[2-(1-piperidyl)ethylamino]ethylidene]hexahydropyrimidine-2,4,6-trione
  • (5E)-1-(phenylmethyl)-5-[1-[2-(1-piperidyl)ethylamino]ethylidene]hexahydropyrimidine-2,4,6-trione
  • (5E)-1-(benzyl)-5-[1-(2-piperidinoethylamino)ethylidene]barbituric acid
  • 1-(benzyl)-5-[1-(2-piperidinoethylamino)ethylidene]barbituric acid
  • SMR000044091
  • MLS000041634
  • STOCK4S-30298

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
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 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
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
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0119 0.0119
Brugia malayi Carboxylesterase family protein 0.0157 0.1271 0.1271
Trichomonas vaginalis spcc417.12 protein, putative 0.0157 0.1271 1
Brugia malayi Carboxylesterase family protein 0.0157 0.1271 0.1271
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0119 0.0119
Onchocerca volvulus 0.0157 0.1271 0.5
Loa Loa (eye worm) hypothetical protein 0.0931 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0931 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0119 0.0119
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0157 0.1271 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0157 0.1271 0.1271
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0157 0.1271 0.1271
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0157 0.1271 0.1271
Loa Loa (eye worm) carboxylesterase 0.0157 0.1271 0.1271
Echinococcus multilocularis BC026374 protein (S09 family) 0.0157 0.1271 0.1271
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0157 0.1271 0.1271
Loa Loa (eye worm) carboxylesterase 0.0157 0.1271 0.1271
Echinococcus granulosus para nitrobenzyl esterase 0.0157 0.1271 0.1271
Schistosoma mansoni acetylcholinesterase 0.0157 0.1271 0.1271
Echinococcus granulosus acetylcholinesterase 0.0931 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0157 0.1271 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0 0.5
Echinococcus granulosus neuroligin 0.0157 0.1271 0.1271
Onchocerca volvulus 0.0157 0.1271 0.5
Onchocerca volvulus 0.0157 0.1271 0.5
Loa Loa (eye worm) carboxylesterase 0.0931 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271
Echinococcus granulosus carboxylesterase 5A 0.0931 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0119 0.0119
Schistosoma mansoni BC026374 protein (S09 family) 0.0157 0.1271 0.1271
Brugia malayi Carboxylesterase family protein 0.0931 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0119 0.0119
Onchocerca volvulus 0.0157 0.1271 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271
Mycobacterium ulcerans carboxylesterase, LipT 0.0157 0.1271 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0119 0.0119
Loa Loa (eye worm) hypothetical protein 0.0931 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271
Echinococcus multilocularis para nitrobenzyl esterase 0.0157 0.1271 0.1271
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0931 1 1
Echinococcus multilocularis neuroligin 0.0157 0.1271 0.1271
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0119 0.0119
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0157 0.1271 0.1271
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0157 0.1271 0.5
Brugia malayi Carboxylesterase family protein 0.0157 0.1271 0.1271
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0119 0.0119
Brugia malayi hypothetical protein 0.0157 0.1271 0.1271
Echinococcus multilocularis acetylcholinesterase 0.0931 1 1
Onchocerca volvulus 0.0157 0.1271 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0157 0.1271 0.1271
Echinococcus granulosus acetylcholinesterase 0.0931 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0931 1 1
Schistosoma mansoni gliotactin 0.0157 0.1271 0.1271
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0931 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0157 0.1271 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0119 0.0119
Echinococcus granulosus BC026374 protein S09 family 0.0157 0.1271 0.1271
Brugia malayi Carboxylesterase family protein 0.0157 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.0157 0.1271 0.1271

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 37.6505 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) 39.8107 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) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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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