Detailed information for compound 1459346

Basic information

Technical information
  • TDR Targets ID: 1459346
  • Name: MLS000336282
  • MW: 377.822 | Formula: C18H20ClN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)CN(CC(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])C
  • InChi: 1S/C18H20ClN3O4/c1-3-26-15-7-4-13(5-8-15)11-21(2)12-18(23)20-17-9-6-14(22(24)25)10-16(17)19/h4-10H,3,11-12H2,1-2H3,(H,20,23)
  • InChiKey: RBZKUXQAQXFMOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000253836
  • T5317056

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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
Brugia malayi exodeoxyribonuclease III family 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
Trypanosoma brucei gambiense 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
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 ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
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
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Trypanosoma cruzi 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium vivax 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 infantum apurinic/apyrimidinic endonuclease-redox protein 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni ap endonuclease 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 mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Cryptosporidium parvum conserved hypothetical protein 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
Trichomonas vaginalis ap endonuclease, putative 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
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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 GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans beta-lactamase 0.0036 0.0781 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0781 0.09
Loa Loa (eye worm) hypothetical protein 0.003 0.0499 0.0575
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0168 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0781 0.0645
Trichomonas vaginalis set domain proteins, putative 0.0238 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0499 0.5399
Toxoplasma gondii ABC1 family protein 0.0036 0.0781 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1655 0.2721
Brugia malayi beta-lactamase family protein 0.0036 0.0781 0.09
Onchocerca volvulus 0.0036 0.0781 0.0297
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0781 0.0624
Mycobacterium ulcerans hypothetical protein 0.0036 0.0781 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0499 0.082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1655 0.2493
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0781 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0168 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0168 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.6082 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0781 0.0645
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0781 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0781 0.0645
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0781 0.0645
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0781 0.1285
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0499 0.0751
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0499 0.0751
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0781 0.0645
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0781 0.1177
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0781 0.09
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0168 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0168 0.0252
Loa Loa (eye worm) hypothetical protein 0.0036 0.0781 0.09
Loa Loa (eye worm) hypothetical protein 0.0036 0.0781 0.09
Mycobacterium tuberculosis Conserved protein 0.0036 0.0781 0.0645
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.6082 0.9159
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.868 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0781 0.09
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0781 0.0624
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0168 0.0275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1655 0.2721
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0499 0.0751
Loa Loa (eye worm) hypothetical protein 0.0036 0.0781 0.09
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1882 0.2168
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1655 0.2493
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0781 0.1177
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0781 1
Trichomonas vaginalis esterase, putative 0.0036 0.0781 0.0624
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0168 0.0193
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0781 0.09
Brugia malayi beta-lactamase 0.0036 0.0781 0.09
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0781 1
Onchocerca volvulus 0.0036 0.0781 0.0297
Schistosoma mansoni hypothetical protein 0.0152 0.6082 0.9159
Brugia malayi Pre-SET motif family protein 0.0209 0.868 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1655 0.2493
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0781 0.0624
Schistosoma mansoni thyroid hormone receptor 0.0164 0.664 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0781 0.0624
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1882 0.2168
Loa Loa (eye worm) hypothetical protein 0.0036 0.0781 0.09
Loa Loa (eye worm) hypothetical protein 0.0041 0.1011 0.1165
Plasmodium vivax SET domain protein, putative 0.003 0.0499 0.5399
Schistosoma mansoni hypothetical protein 0.0041 0.1011 0.1523
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0781 0.0645
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0781 1
Leishmania major hypothetical protein, conserved 0.0036 0.0781 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0499 0.0751
Brugia malayi Pre-SET motif family protein 0.003 0.0499 0.0575
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0781 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0781 0.0645
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0168 0.0252
Loa Loa (eye worm) hypothetical protein 0.0036 0.0781 0.09
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0781 0.0645
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0168 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1655 0.1907
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1655 0.1907
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0168 0.0193
Mycobacterium tuberculosis Conserved protein 0.0036 0.0781 0.0645
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0499 0.0751
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1655 0.2493
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1011 0.1165
Brugia malayi beta-lactamase family protein 0.0036 0.0781 0.09
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1655 0.2493
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0499 0.0751
Schistosoma mansoni thyroid hormone receptor 0.0164 0.664 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0781 0.0624
Loa Loa (eye worm) hypothetical protein 0.006 0.1882 0.2168
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1882 0.2168
Mycobacterium leprae Probable lipase LipE 0.0036 0.0781 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.9686 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0781 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0448 0.0737
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.664 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0781 0.1177
Schistosoma mansoni ap endonuclease 0.0023 0.0168 0.0252
Onchocerca volvulus 0.0036 0.0781 0.0297
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0781 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 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) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 32.6427 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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