Detailed information for compound 1385138

Basic information

Technical information
  • TDR Targets ID: 1385138
  • Name: 6-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl] carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxyl ic acid
  • MW: 350.39 | Formula: C16H18N2O5S
  • H donors: 2 H acceptors: 5 LogP: 1.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cc1csc(n1)NC(=O)C1C2C=CC(C1C(=O)O)C2
  • InChi: 1S/C16H18N2O5S/c1-2-23-11(19)6-10-7-24-16(17-10)18-14(20)12-8-3-4-9(5-8)13(12)15(21)22/h3-4,7-9,12-13H,2,5-6H2,1H3,(H,21,22)(H,17,18,20)
  • InChiKey: HOYZZNPPDNTLNZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[4-(2-ethoxy-2-oxo-ethyl)thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic acid
  • 6-[[[4-(2-ethoxy-2-oxoethyl)-2-thiazolyl]amino]-oxomethyl]-5-bicyclo[2.2.1]hept-2-enecarboxylic acid
  • 6-[[4-(2-ethoxy-2-keto-ethyl)thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic acid
  • 6-[[4-(2-ethoxy-2-oxo-ethyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic acid
  • 3-({[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
  • MLS000052554
  • SMR000082049

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
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 japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.0964 0.3531
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0964 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0964 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0163 0.0327
Brugia malayi Bromodomain containing protein 0.0046 0.1071 0.3469
Echinococcus multilocularis zinc finger protein 0.0024 0.0199 0.0592
Loa Loa (eye worm) beta-lactamase 0.0043 0.0964 0.3531
Schistosoma mansoni ap endonuclease 0.0023 0.0163 0.0731
Mycobacterium ulcerans lipase LipD 0.0043 0.0964 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0082 0.0366
Brugia malayi beta-lactamase family protein 0.0043 0.0964 0.306
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0964 0.0814
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0964 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0082 0.0366
Toxoplasma gondii ABC1 family protein 0.0043 0.0964 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0163 0.0411
Loa Loa (eye worm) hypothetical protein 0.0043 0.0964 0.3531
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0964 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0964 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1074 0.3972
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0964 0.0814
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0337 0.151
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0964 0.4315
Mycobacterium tuberculosis Conserved protein 0.0043 0.0964 0.0814
Schistosoma mansoni bromodomain containing protein 0.0076 0.2235 1
Onchocerca volvulus 0.0043 0.0964 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0964 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0964 0.4444
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0964 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0964 0.3531
Schistosoma mansoni hypothetical protein 0.0025 0.0248 0.1112
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0964 0.0814
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0163 0.5
Brugia malayi beta-lactamase 0.0043 0.0964 0.306
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0961 0.4427
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0961 0.4427
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0163 0.1694
Schistosoma mansoni zinc finger protein 0.0024 0.0199 0.0891
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0163 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0964 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0964 0.0814
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0163 0.1694
Loa Loa (eye worm) hypothetical protein 0.0043 0.0964 0.3531
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0163 0.0411
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0964 0.4315
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0163 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0082 0.0366
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0964 0.306
Loa Loa (eye worm) hypothetical protein 0.0043 0.0964 0.3531
Brugia malayi Bromodomain containing protein 0.0091 0.278 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1274 0.4769
Mycobacterium tuberculosis Conserved protein 0.0043 0.0964 0.0814
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0337 0.1287
Onchocerca volvulus 0.0043 0.0964 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2068 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0964 0.0814
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0163 0.1694
Leishmania major hypothetical protein, conserved 0.0043 0.0964 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0964 0.0814
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0964 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0964 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0964 0.3531
Mycobacterium leprae Probable lipase LipE 0.0043 0.0964 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.011 0.0114
Brugia malayi PHD-finger family protein 0.003 0.0448 0.1086
Onchocerca volvulus 0.0043 0.0964 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2068 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0964 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0964 0.4444
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0163 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0964 0.3531
Echinococcus granulosus zinc finger protein 0.0024 0.0199 0.0592
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0248 0.0667
Loa Loa (eye worm) hypothetical protein 0.0049 0.1185 0.4413
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0964 0.0814
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0163 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0337 0.1287
Brugia malayi beta-lactamase family protein 0.0043 0.0964 0.306
Mycobacterium tuberculosis Conserved protein 0.0043 0.0964 0.0814
Mycobacterium ulcerans beta-lactamase 0.0043 0.0964 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0082 0.0366
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0964 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0163 0.1694
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0964 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0964 1
Schistosoma mansoni ap endonuclease 0.0023 0.0163 0.0731

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 4.1475 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 (functional) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 7.0795 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) = 12.5893 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) 79.4328 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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