Detailed information for compound 1418331

Basic information

Technical information
  • TDR Targets ID: 1418331
  • Name: N-(1-adamantyl)-5,6-dihydro-1,4-dioxine-2-car boxamide
  • MW: 263.332 | Formula: C15H21NO3
  • H donors: 1 H acceptors: 1 LogP: 2.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1=COCCO1)NC12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C15H21NO3/c17-14(13-9-18-1-2-19-13)16-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,1-8H2,(H,16,17)
  • InChiKey: OTBNBDQZVVUFQV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000061497
  • ZINC04144521
  • Enamine_003398
  • T0509-3916
  • MLS000082167

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mothers against decapentaplegic 5 0.0049 0.0233 0.0193
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0162 0.1657 0.2211
Loa Loa (eye worm) hypothetical protein 0.0259 0.2894 0.2781
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.0245 0.0297
Leishmania major hypothetical protein, conserved 0.0043 0.0157 0.0947
Schistosoma mansoni hypothetical protein 0.056 0.6711 0.9662
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.0693 0.3577
Brugia malayi beta-lactamase 0.0043 0.0157 0.0036
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.0245 0.0181
Echinococcus granulosus TGF beta signal transducer SmadC 0.0049 0.0233 0.0193
Echinococcus granulosus geminin 0.0494 0.588 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 1
Giardia lamblia Methionyl-tRNA synthetase 0.0162 0.1657 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0237 0.2614 0.3654
Brugia malayi glutaminase DH11.1 0.0578 0.6941 0.6904
Onchocerca volvulus 0.0444 0.5245 1
Loa Loa (eye worm) hypothetical protein 0.0819 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0237 0.2614 0.4328
Schistosoma mansoni Smad4 0.0049 0.0233 0.0163
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 1
Echinococcus granulosus GPCR family 2 0.0259 0.2894 0.4814
Echinococcus granulosus mothers against decapentaplegic 5 0.0049 0.0233 0.0193
Plasmodium vivax methionine--tRNA ligase, putative 0.0062 0.0388 0.1541
Loa Loa (eye worm) hypothetical protein 0.0088 0.072 0.0572
Brugia malayi hypothetical protein 0.0444 0.5245 0.5187
Leishmania major leucyl-tRNA synthetase, putative 0.0062 0.0388 0.2342
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.0245 0.0215
Brugia malayi latrophilin 2 splice variant baaae 0.056 0.6711 0.667
Loa Loa (eye worm) MH1 domain-containing protein 0.0049 0.0233 0.0077
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0237 0.2614 0.3654
Echinococcus granulosus snurportin 1 0.0298 0.339 0.5677
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0162 0.1657 0.1524
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0157 0.0947
Schistosoma mansoni glutaminase 0.0578 0.6941 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0162 0.1657 1
Echinococcus granulosus smad 0.0049 0.0233 0.0193
Schistosoma mansoni tar DNA-binding protein 0.0327 0.3763 0.534
Brugia malayi TAR-binding protein 0.0327 0.3763 0.3686
Loa Loa (eye worm) latrophilin receptor protein 2 0.0259 0.2894 0.2781
Brugia malayi Smad1 0.0049 0.0233 0.0112
Plasmodium vivax hypothetical protein, conserved 0.0062 0.0388 0.1541
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0259 0.2894 0.4814
Trichomonas vaginalis glutaminase, putative 0.0578 0.6941 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 0.3174
Echinococcus granulosus tar DNA binding protein 0.0327 0.3763 0.6324
Brugia malayi MH2 domain containing protein 0.0049 0.0233 0.0112
Brugia malayi MH2 domain containing protein 0.0049 0.0233 0.0112
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.0318 0.0543
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0259 0.2894 0.4814
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0157 0.0051
Brugia malayi isocitrate dehydrogenase 0.005 0.0245 0.0125
Schistosoma mansoni eyes absent homolog 0.0088 0.072 0.0877
Echinococcus granulosus methionine tRNA synthetase 0.0162 0.1657 0.2666
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 0.0791
Toxoplasma gondii methionyl-tRNA synthetase 0.0162 0.1657 1
Schistosoma mansoni hypothetical protein 0.0259 0.2894 0.4065
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0693 0.4185
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0162 0.1657 0.2211
Echinococcus multilocularis GPCR, family 2 0.0259 0.2894 0.4814
Schistosoma mansoni hypothetical protein 0.0259 0.2894 0.4065
Brugia malayi MH2 domain containing protein 0.0726 0.8824 0.8809
Mycobacterium ulcerans glutaminase 0.0578 0.6941 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3133 1
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0245 0.1481
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.0245 0.0215
Plasmodium falciparum methionine--tRNA ligase 0.0162 0.1657 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.0693 0.0993
Loa Loa (eye worm) TAR-binding protein 0.0327 0.3763 0.3664
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0049 0.0233 0.0193
Loa Loa (eye worm) hypothetical protein 0.0088 0.072 0.0572
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.0693 0.0838
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0259 0.2894 0.4814
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.0167 0.0068
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0237 0.2614 0.4328
Brugia malayi beta-lactamase family protein 0.0043 0.0157 0.0036
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0318 0.0341
Brugia malayi RNA, U transporter 1 0.0079 0.0613 0.0497
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0245 0.1481
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0245 0.1481
Loa Loa (eye worm) hypothetical protein 0.0086 0.0693 0.0545
Plasmodium vivax methionine--tRNA ligase, putative 0.0162 0.1657 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0062 0.0388 0.0462
Schistosoma mansoni smad 0.0049 0.0233 0.0163
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0237 0.2614 0.2523
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0167 0.0046
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 0.2406
Loa Loa (eye worm) hypothetical protein 0.0062 0.0388 0.0235
Brugia malayi Probable ClpP-like protease 0.0086 0.0693 0.0579
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0693 0.0791
Echinococcus granulosus dna polymerase eta 0.0044 0.0167 0.0079
Schistosoma mansoni smad1 5 8 and 0.0049 0.0233 0.0163
Schistosoma mansoni smad1 5 8 and 0.0049 0.0233 0.0163
Echinococcus multilocularis tar DNA binding protein 0.0327 0.3763 0.6324
Brugia malayi RNA recognition motif domain containing protein 0.0327 0.3763 0.3686
Loa Loa (eye worm) MH2 domain-containing protein 0.0049 0.0233 0.0077
Schistosoma mansoni tar DNA-binding protein 0.0327 0.3763 0.534
Echinococcus multilocularis methionine tRNA synthetase 0.0162 0.1657 0.2666
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0062 0.0388 1
Brugia malayi MH1 domain containing protein 0.0049 0.0233 0.0112
Loa Loa (eye worm) glutaminase 2 0.0578 0.6941 0.6893
Schistosoma mansoni tar DNA-binding protein 0.0327 0.3763 0.534
Echinococcus multilocularis Smad4 0.0049 0.0233 0.0193
Loa Loa (eye worm) hypothetical protein 0.056 0.6711 0.6658
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0245 0.0215
Loa Loa (eye worm) transcription factor SMAD2 0.0726 0.8824 0.8805
Brugia malayi hypothetical protein 0.0088 0.072 0.0606
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0162 0.1657 0.5041
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0259 0.2894 0.2806
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0259 0.2894 0.4814
Brugia malayi Latrophilin receptor protein 2 0.0259 0.2894 0.2806
Brugia malayi beta-lactamase family protein 0.0043 0.0157 0.0036
Echinococcus granulosus Smad4 0.0049 0.0233 0.0193
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0157 0.0061
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.0167 0.1009
Schistosoma mansoni hypothetical protein 0.0494 0.588 0.8443
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0237 0.2614 0.3654
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0693 0.4185
Brugia malayi methionyl-tRNA synthetase 0.0062 0.0388 0.027
Leishmania major DNA polymerase eta, putative 0.0044 0.0167 0.1009
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0157 0.0061
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0162 0.1657 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0049 0.0233 0.0163
Loa Loa (eye worm) hypothetical protein 0.0044 0.0167 0.001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0245 0.0215
Brugia malayi Calcitonin receptor-like protein seb-1 0.0819 1 1
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0162 0.1657 1
Brugia malayi MH1 domain containing protein 0.0049 0.0233 0.0112
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.0318 0.0543
Schistosoma mansoni hypothetical protein 0.0259 0.2894 0.4065
Loa Loa (eye worm) RNA binding protein 0.0327 0.3763 0.3664
Loa Loa (eye worm) glutaminase 0.0578 0.6941 0.6893
Schistosoma mansoni hypothetical protein 0.0494 0.588 0.8443
Schistosoma mansoni hypothetical protein 0.0298 0.339 0.4793
Loa Loa (eye worm) MH2 domain-containing protein 0.0726 0.8824 0.8805
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0062 0.0388 0.0341
Schistosoma mansoni methionine-tRNA synthetase 0.0162 0.1657 0.2251
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0245 0.0215
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0237 0.2614 0.4328
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.01 0.0874 0.0728
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0237 0.2614 0.4328
Onchocerca volvulus 0.01 0.0874 0.1408
Schistosoma mansoni tar DNA-binding protein 0.0327 0.3763 0.534
Schistosoma mansoni smad1 5 8 and 0.0049 0.0233 0.0163
Trypanosoma brucei isocitrate dehydrogenase, putative 0.005 0.0245 0.059
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0318 0.0341
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.0245 0.009
Loa Loa (eye worm) hypothetical protein 0.0062 0.0388 0.0235
Echinococcus multilocularis smad 0.0049 0.0233 0.0193
Echinococcus multilocularis dna polymerase eta 0.0044 0.0167 0.0079
Schistosoma mansoni methionine-tRNA synthetase 0.0062 0.0388 0.039
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.0245 0.1481
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.005 0.0245 0.1481
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.005 0.0245 0.059
Brugia malayi methionyl-tRNA synthetase 0.0162 0.1657 0.1554
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0162 0.1657 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0237 0.2614 0.2496
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.0693 0.0993
Leishmania major methionyl-tRNA synthetase, putative 0.0162 0.1657 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0157 0.0036
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.0693 0.3577
Schistosoma mansoni tar DNA-binding protein 0.0327 0.3763 0.534
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0157 0.0947
Brugia malayi protein ZK524.3 0.0062 0.0388 0.027
Schistosoma mansoni DNA polymerase eta 0.0044 0.0167 0.0066
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0327 0.3763 0.3664
Toxoplasma gondii ABC1 family protein 0.0043 0.0157 0.0947
Schistosoma mansoni hypothetical protein 0.0259 0.2894 0.4065
Plasmodium falciparum methionine--tRNA ligase, putative 0.0062 0.0388 0.1011
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.0245 0.059
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0062 0.0388 0.0462
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.0245 0.0215
Loa Loa (eye worm) hypothetical protein 0.0062 0.0388 0.0235
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0318 0.1076
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0819 1 1
Toxoplasma gondii tRNA ligases class I (M) protein 0.0062 0.0388 0.2342
Echinococcus multilocularis geminin 0.0494 0.588 1
Echinococcus multilocularis snurportin 1 0.0298 0.339 0.5677
Echinococcus multilocularis leucyl tRNA synthetase 0.0062 0.0388 0.0462
Schistosoma mansoni leucyl-tRNA synthetase 0.0062 0.0388 0.039
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.339 0.3285
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0157 0.0051
Brugia malayi Isocitrate dehydrogenase 0.005 0.0245 0.0125
Brugia malayi RNA binding protein 0.0327 0.3763 0.3686
Loa Loa (eye worm) Smad1 0.0049 0.0233 0.0077
Loa Loa (eye worm) hypothetical protein 0.0444 0.5245 0.5169

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)] ChEMBL. No reference
Potency (binding) = 44.6684 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) 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

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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