Detailed information for compound 202008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.214 | Formula: C19H13Cl2N2NaO3
  • H donors: 2 H acceptors: 3 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccccc1)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)[O-].[Na+]
  • InChi: 1S/C19H14Cl2N2O3.Na/c20-12-8-14(21)17-13(18(19(25)26)23-15(17)9-12)6-7-16(24)22-10-11-4-2-1-3-5-11;/h1-9,23H,10H2,(H,22,24)(H,25,26);/q;+1/p-1/b7-6+;
  • InChiKey: LRKHHANYGPYHHS-UHDJGPCESA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL 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_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) inositol-1 0.0071 0.1722 0.1799
Brugia malayi TAR-binding protein 0.0061 0.1358 0.1401
Schistosoma mansoni inositol monophosphatase 0.0071 0.1722 0.2882
Loa Loa (eye worm) TAR-binding protein 0.0061 0.1358 0.1415
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.261 0.2585
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0024 0.0034 0.0017
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Plasmodium vivax hypothetical protein, conserved 0.004 0.0608 1
Schistosoma mansoni hypothetical protein 0.0069 0.1656 0.2769
Loa Loa (eye worm) hypothetical protein 0.0024 0.0034 0.0017
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.1358 0.1415
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0608 0.0727
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0608 0.0727
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1358 0.2261
Trichomonas vaginalis glucosylceramidase, putative 0.0286 0.9487 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0071 0.1722 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0608 0.3375
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0186 0.5891 0.6196
Trichomonas vaginalis glucosylceramidase, putative 0.0286 0.9487 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0523 0.0517
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0071 0.1722 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.3765 0.3744
Brugia malayi hypothetical protein 0.0069 0.1656 0.1716
Loa Loa (eye worm) intermediate filament protein 0.0024 0.0034 0.0017
Mycobacterium ulcerans lipase LipD 0.004 0.0608 0.353
Mycobacterium ulcerans hypothetical protein 0.004 0.0608 0.353
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0254 0.836 1
Echinococcus multilocularis inositol monophosphatase 1 0.0071 0.1722 0.1694
Brugia malayi beta-lactamase family protein 0.004 0.0608 0.0607
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0324 0.0291
Trichomonas vaginalis glucosylceramidase, putative 0.0286 0.9487 1
Trichomonas vaginalis glucosylceramidase, putative 0.0286 0.9487 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0069 0.1656 0.1627
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0608 0.0623
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.6304 0.6415
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0608 0.0727
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0071 0.1722 1
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.261 0.2585
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0608 0.0576
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.5891 1
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0608 0.0727
Echinococcus multilocularis survival motor neuron protein 1 0.0226 0.734 0.7331
Schistosoma mansoni survival motor neuron protein 0.0046 0.0836 0.137
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0063 0.1454 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0608 0.0576
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0071 0.1722 0.1255
Trichomonas vaginalis inositol monophosphatase, putative 0.0071 0.1722 0.1255
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0608 0.3375
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1149 0.118
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0046 0.0836 0.0849
Brugia malayi hypothetical protein 0.0024 0.004 0.0007
Trichomonas vaginalis glucosylceramidase, putative 0.0286 0.9487 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0114 0.3295 0.346
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.3765 0.3744
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1149 0.1195
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Schistosoma mansoni cellular tumor antigen P53 0.0044 0.0755 0.1231
Echinococcus granulosus survival motor neuron protein 1 0.0226 0.734 0.7331
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0608 0.353
Schistosoma mansoni inositol monophosphatase 0.0071 0.1722 0.2882
Echinococcus granulosus tar DNA binding protein 0.0061 0.1358 0.1329
Loa Loa (eye worm) beta-lactamase 0.004 0.0608 0.0623
Mycobacterium tuberculosis Conserved protein 0.004 0.0608 0.0727
Loa Loa (eye worm) RNA binding protein 0.0061 0.1358 0.1415
Schistosoma mansoni hypothetical protein 0.0037 0.0523 0.0835
Loa Loa (eye worm) hypothetical protein 0.0226 0.734 0.7733
Loa Loa (eye worm) hypothetical protein 0.0024 0.004 0.0024
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0608 0.0727
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0608 0.0727
Brugia malayi RNA binding protein 0.0061 0.1358 0.1401
Onchocerca volvulus Glucosylceramidase homolog 0.0187 0.5939 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0608 0.0623
Schistosoma mansoni hypothetical protein 0.0046 0.0836 0.137
Chlamydia trachomatis glutamine binding protein 0.0023 0 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0608 0.0623
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0069 0.1656 0.1627
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0071 0.1722 0.1255
Onchocerca volvulus 0.004 0.0608 0.0972
Loa Loa (eye worm) transcription factor SMAD2 0.0114 0.3295 0.346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.5891 1
Onchocerca volvulus 0.0046 0.0836 0.1358
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0071 0.1722 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0608 0.0727
Loa Loa (eye worm) hypothetical protein 0.0055 0.1149 0.1195
Trichomonas vaginalis glucosylceramidase, putative 0.0286 0.9487 1
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1358 0.2261
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1149 0.118
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0 0.5
Echinococcus multilocularis tumor protein p63 0.03 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0608 0.0623
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.6304 0.6415
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Onchocerca volvulus 0.004 0.0608 0.0972
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0608 0.353
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0071 0.1722 1
Leishmania major hypothetical protein, conserved 0.004 0.0608 0.3375
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.5891 0.5877
Brugia malayi MH2 domain containing protein 0.0114 0.3295 0.3449
Toxoplasma gondii ABC1 family protein 0.004 0.0608 0.3375
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0286 0.9487 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.004 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.004 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0286 0.9487 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0608 0.0727
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0071 0.1722 1
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.5939 0.6004
Loa Loa (eye worm) hypothetical protein 0.004 0.0608 0.0623
Loa Loa (eye worm) hypothetical protein 0.004 0.0608 0.0623
Loa Loa (eye worm) hypothetical protein 0.0037 0.0523 0.0533
Brugia malayi Inositol-1 0.0071 0.1722 0.1786
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0608 0.0727
Echinococcus granulosus nmda type glutamate receptor 0.01 0.2776 0.2752
Echinococcus multilocularis tar DNA binding protein 0.0061 0.1358 0.1329
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0063 0.1454 0.174
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.5891 0.5877
Onchocerca volvulus 0.004 0.0608 0.0972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.5891 0.5877
Brugia malayi hypothetical protein 0.0226 0.734 0.7729
Loa Loa (eye worm) hypothetical protein 0.0044 0.0755 0.0778
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0071 0.1722 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0608 0.098
Loa Loa (eye worm) hypothetical protein 0.004 0.0608 0.0623
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1358 0.2261
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.5891 0.5877
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0608 0.0607
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0608 0.098
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1358 0.2261
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 0.5891 0.6202
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.5891 1
Onchocerca volvulus 0.0044 0.0755 0.1221
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0071 0.1722 1
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.3101 0.5236
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.2776 0.2752
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.1358 0.1401
Brugia malayi beta-lactamase 0.004 0.0608 0.0607
Echinococcus granulosus inositol monophosphatase 1 0.0071 0.1722 0.1694
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0608 0.3375
Brugia malayi beta-lactamase family protein 0.004 0.0608 0.0607
Mycobacterium ulcerans beta-lactamase 0.004 0.0608 0.353
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1358 0.2261
Schistosoma mansoni transcription factor LCR-F1 0.0069 0.1656 0.2769

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 30 mg kg-1 Effective dose of the compound to inhibit convulsions induced by NMDA in mice, when administered intravenous route. ChEMBL. 9083472
ED50 (functional) > 30 mg kg-1 Effective dose of the compound to inhibit convulsions induced by NMDA in mice, when administered intravenous route. ChEMBL. 9083472
ED50 (functional) > 200 mg kg-1 Effective dose of the compound to inhibit convulsions induced by NMDA in mice, when administered peroral route. ChEMBL. 9083472
ED50 (functional) > 200 mg kg-1 Effective dose of the compound to inhibit convulsions induced by NMDA in mice, when administered peroral route. ChEMBL. 9083472
Ki (binding) = -6.9 Inhibition of [3H]-glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex. ChEMBL. 9083472
Log Ki (binding) = 6.9 Inhibition of [3H]-glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex. ChEMBL. 9083472
RSA tR (binding) = 66.9 min Binding to rat serum albumin ChEMBL. 10479281
RSA tR (binding) = 66.9 min Binding to rat serum albumin ChEMBL. 10479281

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.