Detailed information for compound 1423953

Basic information

Technical information
  • TDR Targets ID: 1423953
  • Name: 1-cycloheptyl-5-[[[1-(phenylmethyl)piperidin- 4-yl]amino]methylidene]-1,3-diazinane-2,4,6-t rione
  • MW: 424.536 | Formula: C24H32N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)N(C(=O)/C/1=C/NC1CCN(CC1)Cc1ccccc1)C1CCCCCC1
  • InChi: 1S/C24H32N4O3/c29-22-21(23(30)28(24(31)26-22)20-10-6-1-2-7-11-20)16-25-19-12-14-27(15-13-19)17-18-8-4-3-5-9-18/h3-5,8-9,16,19-20,25H,1-2,6-7,10-15,17H2,(H,26,29,31)/b21-16+
  • InChiKey: RAMFILARRVNURA-LTGZKZEYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5E)-1-cycloheptyl-5-[[[1-(phenylmethyl)piperidin-4-yl]amino]methylidene]-1,3-diazinane-2,4,6-trione
  • (5E)-1-cycloheptyl-5-[[[1-(phenylmethyl)-4-piperidyl]amino]methylene]hexahydropyrimidine-2,4,6-trione
  • 1-cycloheptyl-5-[[[1-(phenylmethyl)-4-piperidyl]amino]methylene]hexahydropyrimidine-2,4,6-trione
  • 1-cycloheptyl-5-[[[1-(phenylmethyl)-4-piperidinyl]amino]methylene]hexahydropyrimidine-2,4,6-trione
  • (5E)-1-cycloheptyl-5-[[[1-(phenylmethyl)-4-piperidinyl]amino]methylene]hexahydropyrimidine-2,4,6-trione
  • 5-[[[1-(benzyl)-4-piperidyl]amino]methylene]-1-cycloheptyl-barbituric acid
  • (5E)-5-[[[1-(benzyl)-4-piperidyl]amino]methylene]-1-cycloheptyl-barbituric acid
  • MLS000041631
  • SMR000047064

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, 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
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 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
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
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 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
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 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
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Cryptosporidium hominis ubiquitin specific protease 66 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
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 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 ubiquitin carboxyl terminal hydrolase 8 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
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 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
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
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 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
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold 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
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative 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
Leishmania infantum 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
Trichomonas vaginalis conserved hypothetical 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
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0436 0.1456
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0436 0.0435
Loa Loa (eye worm) hypothetical protein 0.0043 0.0436 0.0435
Loa Loa (eye worm) RNA binding protein 0.02 0.2937 0.2936
Schistosoma mansoni hypothetical protein 0.0203 0.2987 0.4421
Loa Loa (eye worm) hypothetical protein 0.0043 0.0436 0.0435
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0455 0.1519
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0436 0.0644
Loa Loa (eye worm) TAR-binding protein 0.02 0.2937 0.2936
Loa Loa (eye worm) hypothetical protein 0.0438 0.6754 0.6753
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0455 0.1519
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0203 0.2987 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0436 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0455 0.0454
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0436 0.1039
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0436 0.1039
Mycobacterium tuberculosis Conserved protein 0.0043 0.0436 0.1039
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0436 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0142 0.3103
Mycobacterium ulcerans hypothetical protein 0.0043 0.0436 0.5
Schistosoma mansoni tar DNA-binding protein 0.02 0.2937 0.4348
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0455 1
Brugia malayi hypothetical protein 0.0025 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0025 0.0142 0.0141
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0142 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0436 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0641 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0188 0.2751 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0436 0.5
Schistosoma mansoni hypothetical protein 0.0203 0.2987 0.4421
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0455 0.0672
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0436 0.1039
Brugia malayi isocitrate dehydrogenase 0.0016 0.0002 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0455 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0455 0.1519
Loa Loa (eye worm) hypothetical protein 0.0188 0.2751 0.275
Loa Loa (eye worm) beta-lactamase 0.0043 0.0436 0.0435
Toxoplasma gondii ABC1 family protein 0.0043 0.0436 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0436 0.0435
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0455 0.1519
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0142 0.3103
Brugia malayi RNA binding protein 0.02 0.2937 0.2937
Loa Loa (eye worm) hypothetical protein 0.0203 0.2987 0.2985
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0142 0.3103
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0436 0.9584
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0203 0.2987 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.02 0.2937 0.2936
Loa Loa (eye worm) hypothetical protein 0.0043 0.0436 0.0435
Loa Loa (eye worm) hypothetical protein 0.0043 0.0436 0.0435
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0436 0.9584
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0436 0.9584
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0455 0.1519
Leishmania major hypothetical protein, conserved 0.0025 0.0142 0.3103
Schistosoma mansoni hypothetical protein 0.0203 0.2987 0.4421
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0142 0.3238
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0436 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0641 1 1
Echinococcus granulosus GPCR family 2 0.0203 0.2987 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0455 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0455 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0436 0.1456
Brugia malayi latrophilin 2 splice variant baaae 0.0438 0.6754 0.6754
Brugia malayi beta-lactamase 0.0043 0.0436 0.0436
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0455 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0436 0.1039
Schistosoma mansoni tar DNA-binding protein 0.02 0.2937 0.4348
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0455 0.0455
Schistosoma mansoni tar DNA-binding protein 0.02 0.2937 0.4348
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0203 0.2987 1
Schistosoma mansoni tar DNA-binding protein 0.02 0.2937 0.4348
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4186 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0436 0.1039
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0142 1
Schistosoma mansoni hypothetical protein 0.0203 0.2987 0.4421
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0455 1
Leishmania major hypothetical protein, conserved 0.0043 0.0436 0.9584
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0436 0.1039
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0142 0.3238
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0436 0.5
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0455 0.0672
Brugia malayi Latrophilin receptor protein 2 0.0203 0.2987 0.2987
Loa Loa (eye worm) hypothetical protein 0.0641 1 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0436 0.1039
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0436 0.1039
Mycobacterium tuberculosis Conserved protein 0.0043 0.0436 0.1039
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0002 0.0002
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0455 0.1519
Brugia malayi beta-lactamase family protein 0.0043 0.0436 0.0436
Schistosoma mansoni tar DNA-binding protein 0.02 0.2937 0.4348
Echinococcus multilocularis GPCR, family 2 0.0203 0.2987 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0203 0.2987 0.2985
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0436 0.0436
Loa Loa (eye worm) hypothetical protein 0.0043 0.0436 0.0435
Brugia malayi beta-lactamase family protein 0.0043 0.0436 0.0436
Mycobacterium ulcerans lipase LipD 0.0043 0.0436 0.5
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0455 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0455 1
Brugia malayi RNA recognition motif domain containing protein 0.02 0.2937 0.2937
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.0455 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0203 0.2987 0.2987
Echinococcus multilocularis tar DNA binding protein 0.02 0.2937 0.9834
Brugia malayi N-terminal motif family protein 0.0188 0.2751 0.2751
Schistosoma mansoni hypothetical protein 0.0438 0.6754 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0203 0.2987 1
Echinococcus granulosus tar DNA binding protein 0.02 0.2937 0.9834
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0436 0.0644
Brugia malayi TAR-binding protein 0.02 0.2937 0.2937

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1778 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 28.1838 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 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) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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