Detailed information for compound 1999472

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.084 | Formula: C26H34ClN3O3S
  • H donors: 3 H acceptors: 2 LogP: 3.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C1(CCC1)C1NCCc2c1cc(OCCNS(=O)(=O)C1CCCNC1)cc2
  • InChi: 1S/C26H34ClN3O3S/c27-21-7-5-20(6-8-21)26(11-2-12-26)25-24-17-22(9-4-19(24)10-14-29-25)33-16-15-30-34(31,32)23-3-1-13-28-18-23/h4-9,17,23,25,28-30H,1-3,10-16,18H2
  • InChiKey: ODFQJLPCXCOLLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter, glycine), member 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter, glycine), member 9 633 aa 616 aa 38.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0076 0.029 0.3949
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.0119 0.1462
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0119 0.0209
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.0119 0.0209
Leishmania major hypothetical protein, conserved 0.0029 0.0055 0.2802
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0045 0.0132 0.0233
Loa Loa (eye worm) jmjC domain-containing protein 0.0029 0.0055 0.0729
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.018 0.0804 0.1431
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.0478 0.085
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.2027 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0005 0.0005
Brugia malayi Bromodomain containing protein 0.0034 0.0078 0.095
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.0083
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0019 0.0005 0.0042
Mycobacterium ulcerans isocitrate lyase AceAb 0.2027 1 1
Brugia malayi jmjC domain containing protein 0.0114 0.0478 0.5942
Echinococcus multilocularis dnaJ subfamily B 0.1145 0.5609 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0019 0.0005 0.0042
Toxoplasma gondii thioredoxin reductase 0.0055 0.0184 0.2742
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.0119 0.0209
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0151 0.0662 1
Schistosoma mansoni single-minded 0.0049 0.0154 0.0272
Loa Loa (eye worm) hypothetical protein 0.0034 0.0078 0.1045
Loa Loa (eye worm) jmjC domain-containing protein 0.0029 0.0055 0.0729
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0385 0.0683
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0091 0.0086
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.0005 0.0351
Leishmania major DNA topoisomerase ii 0.004 0.011 0.5853
Plasmodium falciparum DNA topoisomerase 2 0.0045 0.0132 0.1977
Toxoplasma gondii histone lysine methyltransferase SET1 0.0152 0.0668 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0184 0.018
Loa Loa (eye worm) hypothetical protein 0.002 0.0008 0.0083
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.0119 0.1609
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0385 0.0683
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0025 0.0033 0.0056
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0052 0.0169 0.2526
Brugia malayi jmjC domain containing protein 0.0029 0.0055 0.0663
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0031 0.0064 0.0111
Trypanosoma brucei DNA topoisomerase II beta, putative 0.004 0.011 0.5853
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.0385 0.4773
Schistosoma mansoni phosphatidylserine receptor 0.0029 0.0055 0.0095
Toxoplasma gondii hypothetical protein 0.0052 0.0169 0.2504
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0151 0.0662 0.0502
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0154 0.0272
Plasmodium falciparum JmjC domain-containing protein, putative 0.0029 0.0055 0.0806
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0029 0.0055 0.2802
Schistosoma mansoni hypothetical protein 0.1145 0.5609 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.0537 0.0532
Echinococcus granulosus PHD finger protein rhinoceros 0.0034 0.0078 0.0136
Brugia malayi RNA binding protein 0.0074 0.0276 0.3416
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0019 0.0005 0.0042
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.0119 0.0209
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0151 0.0662 0.9912
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.0607 0.0602
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0276 0.0489
Loa Loa (eye worm) hypothetical protein 0.003 0.0059 0.0783
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0034 0.0078 0.0136
Giardia lamblia PHD finger protein 15 0.0034 0.0078 0.6228
Schistosoma mansoni jumonji domain containing protein 0.0157 0.069 0.1228
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0144 0.0254
Loa Loa (eye worm) histone methyltransferase 0.0025 0.0033 0.0429
Schistosoma mansoni jumonji domain containing protein 0.0029 0.0055 0.0095
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0151 0.0662 0.1177
Brugia malayi CXXC zinc finger family protein 0.008 0.031 0.3836
Schistosoma mansoni cpg binding protein 0.0085 0.0332 0.0589
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0126 0.0537 0.0375
Brugia malayi F/Y-rich N-terminus family protein 0.0036 0.0087 0.1058
Echinococcus multilocularis cpg binding protein 0.0085 0.0332 0.0589
Brugia malayi Probable ClpP-like protease 0.0151 0.0662 0.8226
Trypanosoma cruzi DNA topoisomerase II, putative 0.004 0.011 0.5853
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0385 0.0683
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0035 0.0085 0.4451
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0032 0.0071 0.2247
Echinococcus multilocularis mixed lineage leukemia protein mll 0.002 0.0009 0.0012
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0029 0.0055 0.0095
Loa Loa (eye worm) hypothetical protein 0.0096 0.0385 0.5252
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.002 0.0009 0.0012
Echinococcus multilocularis peregrin 0.0034 0.0078 0.0136
Loa Loa (eye worm) glutathione reductase 0.0055 0.0184 0.2504
Echinococcus granulosus lysine specific demethylase 5A 0.0114 0.0478 0.085
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0184 0.2504
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0035 0.0085 0.4451
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0099 0.0402 0.0238
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0276 0.3759
Brugia malayi hypoxia-induced factor 1 0.0152 0.0667 0.8295
Mycobacterium leprae Isocitrate lyase 0.095 0.4639 0.4547
Leishmania major trypanothione reductase 0.0055 0.0184 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0029 0.0055 0.0095
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.0537 0.0532
Brugia malayi jmjC domain containing protein 0.0029 0.0055 0.0663
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0091 0.1106
Loa Loa (eye worm) hypothetical protein 0.0151 0.0662 0.9051
Schistosoma mansoni hypothetical protein 0.0034 0.0078 0.0136
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0276 0.0489
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.0537 0.0532
Echinococcus granulosus mixed lineage leukemia protein mll 0.002 0.0009 0.0012
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0019 0.0005 0.0042
Onchocerca volvulus 0.0036 0.0091 0.2884
Echinococcus multilocularis phd:f box containing protein 0.0029 0.0055 0.0095
Loa Loa (eye worm) TOPoisomerase family member 0.0045 0.0132 0.1789
Schistosoma mansoni cpg binding protein 0.0085 0.0332 0.0589
Echinococcus granulosus JmjC domain containing protein 4 0.0029 0.0055 0.0095
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.002 0.0009 0.0012
Echinococcus multilocularis jumonji domain containing 1A 0.0029 0.0055 0.0095
Schistosoma mansoni protein phosphatase 2C 0.0029 0.0055 0.0095
Echinococcus multilocularis PHD finger protein rhinoceros 0.0034 0.0078 0.0136
Chlamydia trachomatis DNA gyrase subunit B 0.0024 0.003 0.0432
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.0607 0.0602
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 1
Echinococcus granulosus single minded 2 0.0036 0.0091 0.0158
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0052 0.0169 0.2526
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0276 0.3416
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0119 0.0209
Entamoeba histolytica DNA topoisomerase II, putative 0.0045 0.0132 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.018 0.0804 0.1431
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0099 0.0402 0.0714
Echinococcus granulosus tar DNA binding protein 0.0074 0.0276 0.0489
Echinococcus granulosus cpg binding protein 0.0085 0.0332 0.0589
Onchocerca volvulus 0.008 0.031 1
Plasmodium falciparum thioredoxin reductase 0.0055 0.0184 0.2767
Schistosoma mansoni cpg binding protein 0.008 0.031 0.0549
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.0607 0.0446
Loa Loa (eye worm) CXXC zinc finger family protein 0.008 0.031 0.422
Loa Loa (eye worm) jmjC domain-containing protein 0.0029 0.0055 0.0729
Brugia malayi Probable DNA topoisomerase II 0.0045 0.0132 0.1626
Plasmodium falciparum thioredoxin reductase 0.0019 0.0005 0.0042
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0029 0.0055 0.0799
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.0478 0.6538
Giardia lamblia DNA topoisomerase II 0.0043 0.0122 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0151 0.0662 0.9912
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0276 0.0489
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.2027 1 1
Loa Loa (eye worm) RNA binding protein 0.0074 0.0276 0.3759
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.0537 0.0532
Echinococcus granulosus dnaJ subfamily B 0.1145 0.5609 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0276 0.0489
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0184 0.0326
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.0005 0.0351
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0045 0.0132 0.1626
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0029 0.0055 0.0799
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0045 0.0132 0.1626
Echinococcus multilocularis lysine specific demethylase 5A 0.011 0.0456 0.0809
Echinococcus granulosus jumonji domain containing 1A 0.0029 0.0055 0.0095
Leishmania major mitochondrial DNA topoisomerase II 0.0035 0.0085 0.4451
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0276 0.0489
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0019 0.0005 0.0042
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0032 0.0071 0.2247
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0005 0.0005
Brugia malayi hypothetical protein 0.0165 0.0731 0.9089
Loa Loa (eye worm) hypothetical protein 0.003 0.0059 0.0783
Plasmodium falciparum phd finger protein, putative 0.0034 0.0078 0.1154
Trichomonas vaginalis DNA topoisomerase II, putative 0.0045 0.0132 1
Schistosoma mansoni phd/f-box containing protein 0.0029 0.0055 0.0095
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.0667 0.9127
Echinococcus multilocularis lysine specific demethylase 6a 0.0029 0.0055 0.0095
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0052 0.0169 0.2526
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0099 0.0402 0.0398
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0099 0.0402 0.0398
Loa Loa (eye worm) hypothetical protein 0.0029 0.0055 0.0729
Loa Loa (eye worm) hypothetical protein 0.0165 0.0731 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.004 0.011 0.5853
Plasmodium falciparum glutathione reductase 0.0019 0.0005 0.0042
Mycobacterium tuberculosis Probable reductase 0.0126 0.0537 0.0532
Brugia malayi Thioredoxin reductase 0.0055 0.0184 0.2276
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.0119 0.0209
Schistosoma mansoni DNA topoisomerase II 0.0045 0.0132 0.0233
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0144 0.0254
Plasmodium falciparum glutathione reductase 0.0055 0.0184 0.2767
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0119 0.0209
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0032 0.0071 0.2247
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0276 0.0489
Brugia malayi PHD-finger family protein 0.0034 0.0078 0.095
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0385 0.0683
Loa Loa (eye worm) hypothetical protein 0.0029 0.0055 0.0729
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0078 0.1144
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0184 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0029 0.0055 0.2802
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0005 0.0035
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0184 0.2767
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.0078 0.1045
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0034 0.0078 0.0136
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 0.0657
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0005 0.0005
Mycobacterium ulcerans isocitrate lyase Icl 0.2027 1 1
Brugia malayi TAR-binding protein 0.0074 0.0276 0.3416
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0029 0.0055 0.2802
Brugia malayi jmjC domain containing protein 0.0029 0.0055 0.0663
Plasmodium vivax DNA topoisomerase II, putative 0.0045 0.0132 0.1977
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0005 0.0042
Echinococcus granulosus lysine specific demethylase 6a 0.0029 0.0055 0.0095
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.0258 0.3509
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.0607 0.0602
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.0478 0.085
Toxoplasma gondii NADPH-glutathione reductase 0.0019 0.0005 0.0042
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0025 0.0033 0.0056
Brugia malayi jmjC domain containing protein 0.0029 0.0055 0.0663
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.2027 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0151 0.0662 0.1177
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0385 0.0683
Trypanosoma cruzi DNA topoisomerase II, putative 0.004 0.011 0.5853
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0171 0.0758 0.1349
Trypanosoma brucei DNA topoisomerase ii 0.0035 0.0085 0.4451
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0276 0.3759
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0184 0.0326
Brugia malayi PAS domain containing protein 0.0049 0.0154 0.1899
Onchocerca volvulus Alhambra homolog 0.0034 0.0078 0.2476
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0045 0.0132 0.0233
Loa Loa (eye worm) hypothetical protein 0.0096 0.0385 0.5252
Treponema pallidum NADH oxidase 0.0019 0.0005 0.0042
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0385 0.0683
Trypanosoma brucei trypanothione reductase 0.0055 0.0184 1
Brugia malayi jmjC domain containing protein 0.018 0.0804 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0151 0.0662 0.0657
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.0537 0.0532
Echinococcus granulosus peptidase Clp S14 family 0.0099 0.0402 0.0714
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0091 0.0158
Toxoplasma gondii DNA topoisomerase 2, putative 0.0045 0.0132 0.196
Echinococcus granulosus peregrin 0.0034 0.0078 0.0136
Brugia malayi glutathione reductase 0.0055 0.0184 0.2276
Plasmodium vivax glutathione reductase, putative 0.0055 0.0184 0.2767
Plasmodium vivax JmjC domain containing protein 0.0029 0.0055 0.0806
Echinococcus granulosus phd:f box containing protein 0.0029 0.0055 0.0095
Schistosoma mansoni peptidase Clp (S14 family) 0.0151 0.0662 0.1177
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.0385 0.5252
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0034 0.0078 0.0136
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0078 0.1144
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0078 0.1154

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 100 nM BindingDB_Patents: Glycine Uptake Assay. [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism). ChEMBL. No reference
IC50 (binding) < 100 nM BindingDB_Patents: Glycine Uptake Assay. [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism). ChEMBL. No reference
Ki (binding) < 100 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. ChEMBL. No reference
Ki (binding) < 100 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. ChEMBL. No reference
Ki (binding) < 1000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. ChEMBL. No reference
Ki (binding) < 1000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. ChEMBL. No reference
Ki (binding) < 10000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. ChEMBL. No reference
Ki (binding) < 10000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. ChEMBL. No reference
Ki (binding) < 10000 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS. 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.
 
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External resources for this compound

Bibliographic References

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