Detailed information for compound 1556944

Basic information

Technical information
  • TDR Targets ID: 1556944
  • Name: [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoeth yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
  • MW: 319.356 | Formula: C16H21N3O4
  • H donors: 0 H acceptors: 4 LogP: 1.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1(CCCCC1)N(C(=O)COC(=O)c1c(C)noc1C)C
  • InChi: 1S/C16H21N3O4/c1-11-14(12(2)23-18-11)15(21)22-9-13(20)19(3)16(10-17)7-5-4-6-8-16/h4-9H2,1-3H3
  • InChiKey: PBHHKSYCNBOSPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 3,5-dimethylisoxazole-4-carboxylate
  • 3,5-dimethyl-4-isoxazolecarboxylic acid [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] ester
  • 3,5-dimethylisoxazole-4-carboxylic acid [2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-ethyl] ester
  • [2-[(1-cyanocyclohexyl)-methyl-amino]-2-oxo-ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
  • ZU-4092515
  • ZINC05198632

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Theileria parva hypothetical protein 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Trichomonas vaginalis ap endonuclease, 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Plasmodium yoelii putative AP endonuclease-related 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0639 0.1745
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0639 0.0639
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.1066 0.2914
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0639 0.1745
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1225 0.1392
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0639 0.0726
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.6056 0.6883
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0098 0.366 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.009 0.3271 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0639 0.1745
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.1066 0.2914
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.1066 0.2914
Mycobacterium ulcerans beta-lactamase 0.0036 0.0639 0.1953
Echinococcus multilocularis geminin 0.0205 0.8798 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.003 0.0349 0.1068
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0152 0.6263 0.7118
Onchocerca volvulus 0.0036 0.0639 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0639 0.1745
Schistosoma mansoni hypothetical protein 0.0205 0.8798 1
Toxoplasma gondii ABC1 family protein 0.0036 0.0639 0.1745
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0639 0.0726
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0152 0.6263 0.7118
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.1066 0.2914
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0639 0.1745
Loa Loa (eye worm) hypothetical protein 0.0036 0.0639 0.102
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.009 0.3271 0.5222
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0639 0.0726
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.009 0.3271 0.3717
Loa Loa (eye worm) hypothetical protein 0.0036 0.0639 0.102
Brugia malayi beta-lactamase 0.0036 0.0639 0.102
Schistosoma mansoni hypothetical protein 0.0205 0.8798 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1225 0.1392
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0029 0.0307 0.094
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0639 0.102
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.009 0.3271 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.009 0.3271 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0639 0.0639
Onchocerca volvulus 0.0036 0.0639 0.5
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0639 0.5
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.009 0.3271 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0639 0.102
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0059 0.1755 0.4796
Brugia malayi glucose-6-phosphate dehydrogenase 0.009 0.3271 0.5222
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1225 0.1392
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0098 0.366 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.1066 0.1212
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0098 0.366 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0639 0.0639
Loa Loa (eye worm) hypothetical protein 0.0036 0.0639 0.102
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0886 0.2421
Mycobacterium ulcerans hypothetical protein 0.0036 0.0639 0.1953
Trichomonas vaginalis esterase, putative 0.0036 0.0639 0.1745
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0098 0.366 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0639 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1225 0.1956
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1225 0.1392
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.009 0.3271 0.3717
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0886 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0639 0.102
Brugia malayi beta-lactamase family protein 0.0036 0.0639 0.102
Onchocerca volvulus 0.0036 0.0639 0.5
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0098 0.366 1
Loa Loa (eye worm) acetyltransferase 0.0152 0.6263 1
Leishmania major hypothetical protein, conserved 0.0036 0.0639 0.1953
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0639 0.1953
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.009 0.3271 0.3717
Echinococcus granulosus geminin 0.0205 0.8798 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0639 0.0639
Mycobacterium ulcerans lipase LipD 0.0036 0.0639 0.1953
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.009 0.3271 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0639 0.0639
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1225 0.1392
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0639 0.1953
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0639 0.1953
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1225 0.1392
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0639 0.0639
Mycobacterium tuberculosis Conserved protein 0.0036 0.0639 0.0639
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0639 0.1953
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1225 0.1392
Mycobacterium tuberculosis Conserved protein 0.0036 0.0639 0.0639
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0098 0.366 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0031 0.0417 0.0417
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1225 0.1956
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0639 0.0726
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0639 0.102
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0059 0.1755 0.5366
Brugia malayi beta-lactamase family protein 0.0036 0.0639 0.102
Brugia malayi acetyltransferase, GNAT family protein 0.0152 0.6263 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.1066 0.2914
Loa Loa (eye worm) hypothetical protein 0.0036 0.0639 0.102
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0639 0.0639
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0639 0.1953
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0886 0.2421
Loa Loa (eye worm) hypothetical protein 0.0036 0.0639 0.102
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0639 0.1745
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0639 0.0639
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0098 0.366 1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.009 0.3271 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.067 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.082 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) 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) 23.0999 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) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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