Detailed information for compound 87916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.221 | Formula: C18H14Cl2N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)c2c(c1)N[C@H](C[C@@H]2N1Cc2c(C1=O)cccc2)C(=O)O
  • InChi: 1S/C18H14Cl2N2O3/c19-10-5-12(20)16-13(6-10)21-14(18(24)25)7-15(16)22-8-9-3-1-2-4-11(9)17(22)23/h1-6,14-15,21H,7-8H2,(H,24,25)/t14-,15+/m1/s1
  • InChiKey: RSCKTUMRDTWUIA-CABCVRRESA-N  

Network

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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
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein 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 glutamate receptor NMDA 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 granulosus 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 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
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
Entamoeba histolytica pyruvate kinase, putative 0.0025 0.055 0.0026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0525 0.336
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.2715 0.29
Schistosoma mansoni cpg binding protein 0.003 0.0749 0.0803
Echinococcus multilocularis muscleblind protein 1 0.0151 0.4945 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0085 0.2631 0.281
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0024 0.0525 0.1423
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0918 0.0973
Schistosoma mansoni glutamate receptor kainate 0.0009 0.0012 0.0012
Echinococcus granulosus cpg binding protein 0.0032 0.0809 0.1636
Schistosoma mansoni pyruvate kinase 0.0035 0.0918 0.0984
Brugia malayi Pre-SET motif family protein 0.0212 0.7058 0.7558
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0011 0.0069 0.0062
Echinococcus multilocularis pyruvate kinase 0.0018 0.0326 0.0659
Loa Loa (eye worm) glutaminase 2 0.0278 0.9334 1
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0009 0.0012 0.0023
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0776 0.1569
Schistosoma mansoni hypothetical protein 0.0009 0.0012 0.0012
Giardia lamblia Pyruvate kinase 0.0035 0.0918 0.0613
Treponema pallidum fructose-bisphosphate aldolase 0.0297 1 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0024 0.0525 0.0065
Schistosoma mansoni inositol monophosphatase 0.0037 0.0998 0.1069
Echinococcus multilocularis muscleblind protein 0.0151 0.4945 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0998 0.48
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1722 0.3483
Plasmodium falciparum pyruvate kinase 0.0035 0.0918 1
Echinococcus multilocularis pyruvate kinase 0.0035 0.0918 0.1857
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.4732 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0171 0.0346
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.006 0.0052
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.3 0.6067
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0171 0.0346
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0918 0.0231
Echinococcus multilocularis L aminoadipate semialdehyde 0.0085 0.2631 0.532
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0009 0.0012 0.0023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1313 0.2655
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0009 0.0012 0.0023
Onchocerca volvulus 0.0031 0.0776 0.0036
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.0525 0.0656
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0918 0.0994
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0024 0.0525 0.0031
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0171 0.0346
Trichomonas vaginalis set domain proteins, putative 0.0242 0.8071 0.7876
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0776 0.0831
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1313 0.1396
Loa Loa (eye worm) inositol-1 0.0037 0.0998 0.1058
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0918 0.0973
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0776 0.1569
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0171 0.0346
Echinococcus multilocularis pyruvate kinase 0.0035 0.0918 0.1857
Echinococcus granulosus pyruvate kinase 0.0035 0.0918 0.1857
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0085 0.2631 0.2818
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0998 0.0087
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0087 0.2715 0.2312
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0087 0.2715 0.2312
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1725 1
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0918 0.0973
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.4732 0.4792
Schistosoma mansoni glutamate receptor AMPA 0.0009 0.0012 0.0012
Brugia malayi Muscleblind-like protein 0.0151 0.4945 0.5292
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0776 0.0831
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0998 1
Echinococcus granulosus pyruvate kinase 0.0035 0.0918 0.1857
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.4107 0.8306
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0998 0.0566
Plasmodium vivax SET domain protein, putative 0.0031 0.0776 0.7593
Loa Loa (eye worm) hypothetical protein 0.0031 0.0776 0.082
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.1722 0.2893
Schistosoma mansoni glutaminase 0.0278 0.9334 1
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0918 0.0973
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.347 0.3718
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0918 0.4234
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0998 0.0087
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.4107 0.8306
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0998 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.0009 0.0012 0.0023
Loa Loa (eye worm) hypothetical protein 0.0085 0.2631 0.281
Schistosoma mansoni cpg binding protein 0.0032 0.0809 0.0867
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.1586 0.1689
Schistosoma mansoni glutamate receptor NMDA 0.0009 0.0012 0.0012
Brugia malayi CXXC zinc finger family protein 0.003 0.0749 0.0791
Brugia malayi Pre-SET motif family protein 0.0031 0.0776 0.082
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0776 0.0831
Onchocerca volvulus 0.0242 0.8071 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.1722 0.1845
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0171 0.0346
Loa Loa (eye worm) hypothetical protein 0.0035 0.0918 0.0973
Loa Loa (eye worm) histone methyltransferase 0.001 0.0064 0.0056
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0171 0.0346
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.055 0.0578
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0918 0.8325
Echinococcus granulosus glutamate receptor 2 0.0014 0.0171 0.0346
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0171 0.0346
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1313 0.2655
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Schistosoma mansoni glutamate receptor kainate 0.0009 0.0012 0.0012
Leishmania major pyruvate kinase 0.0035 0.0918 0.3286
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0009 0.0012 0.0023
Schistosoma mansoni cpg binding protein 0.0032 0.0809 0.0867
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0525 0.336
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1313 0.1406
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.3159 0.6389
Loa Loa (eye worm) hypothetical protein 0.0151 0.4945 0.5292
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1313 0.1406
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0714 0.1444
Echinococcus multilocularis pyruvate kinase 0.0018 0.0326 0.0659
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0009 0.0012 0.0023
Echinococcus multilocularis pyruvate kinase 0.0018 0.0326 0.0659
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.4732 1
Chlamydia trachomatis pyruvate kinase 0.0035 0.0918 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1722 0.1386
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Brugia malayi Inositol-1 0.0037 0.0998 0.1058
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0918 0.0973
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0024 0.0525 0.0031
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0862 0.08
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0998 0.3947
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1313 0.1406
Schistosoma mansoni pyruvate kinase 0.0035 0.0918 0.0984
Trichomonas vaginalis glutaminase, putative 0.0278 0.9334 0.9266
Schistosoma mansoni glutamate receptor kainate 0.0009 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0025 0.055 0.0578
Onchocerca volvulus 0.0085 0.2631 0.257
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0998 0.2017
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1963 0.2103
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0998 0.0087
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0064 0.0129
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.1722 0.3483
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0998 0.0499
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0009 0.0012 0.0023
Leishmania major pyruvate kinase 0.0035 0.0918 0.3286
Schistosoma mansoni glutamate receptor AMPA 0.0009 0.0012 0.0012
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0918 0.8325
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0024 0.0525 0.0029
Echinococcus multilocularis pyruvate kinase 0.0028 0.0662 0.1339
Mycobacterium ulcerans glutaminase 0.0278 0.9334 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0998 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0808 0.1634
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0749 0.0791
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0998 1
Echinococcus multilocularis NMDA receptor 0.0009 0.0012 0.0023
Echinococcus multilocularis glutamate receptor 2 0.0009 0.0012 0.0023
Echinococcus granulosus pyruvate kinase 0.0018 0.0326 0.0659
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1722 0.1835
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0171 0.0346
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0776 0.1569
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0064 0.0129
Loa Loa (eye worm) glutaminase 0.0278 0.9334 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.0918 0.0935
Schistosoma mansoni ATP-binding cassette transporter 0.0009 0.0012 0.0012
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.7058 0.7558
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0998 0.2017
Echinococcus granulosus glutamate NMDA receptor subunit 0.0009 0.0012 0.0023
Echinococcus granulosus nmda type glutamate receptor 0.01 0.3159 0.6389
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.3 0.6067
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0024 0.0525 0.1423
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 1 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0326 0.0659
Schistosoma mansoni inositol monophosphatase 0.0037 0.0998 0.1069
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0918 0.0231
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0009 0.0012 0.0023
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1313 0.1396
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0918 0.0231
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.1722 1
Plasmodium vivax pyruvate kinase, putative 0.0035 0.0918 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1313 0.2655
Giardia lamblia Fructose-bisphosphate aldolase 0.0297 1 1
Mycobacterium ulcerans pyruvate kinase 0.0035 0.0918 0.0477
Echinococcus multilocularis cpg binding protein 0.0032 0.0809 0.1636
Loa Loa (eye worm) hypothetical protein 0.0151 0.4945 0.5292
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0776 0.0831
Echinococcus granulosus L aminoadipate semialdehyde 0.0085 0.2631 0.532
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.1722 0.1386
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0862 0.0861
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0171 0.0346
Brugia malayi glutaminase DH11.1 0.0278 0.9334 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0326 0.0659
Echinococcus granulosus muscleblind protein 0.0151 0.4945 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1313 0.2655
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0776 0.3215
Schistosoma mansoni pyruvate kinase 0.0018 0.0326 0.0349

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.027 uM Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes. ChEMBL. 1534584
IC50 (binding) = 0.027 uM Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes. ChEMBL. 1534584
Kb (functional) = 0.34 uM Compound was evaluated for antagonism of depolarizations due to NMDA in a rat cortical slice preparation ChEMBL. 1534584
Kb (functional) = 0.34 uM Compound was evaluated for antagonism of depolarizations due to NMDA in a rat cortical slice preparation ChEMBL. 1534584

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

1 literature reference was collected for this gene.

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