Detailed information for compound 1999438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.494 | Formula: C27H28Cl2N2O3S
  • H donors: 2 H acceptors: 2 LogP: 6.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C1(CCC1)C1NCCc2c1cc(OCCNS(=O)(=O)c1ccccc1Cl)cc2
  • InChi: 1S/C27H28Cl2N2O3S/c28-21-9-7-20(8-10-21)27(13-3-14-27)26-23-18-22(11-6-19(23)12-15-30-26)34-17-16-31-35(32,33)25-5-2-1-4-24(25)29/h1-2,4-11,18,26,30-31H,3,12-17H2
  • InChiKey: KLGCZAQETFTCQS-UHFFFAOYSA-N  


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
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
Loa Loa (eye worm) hypothetical 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
Brugia malayi Sodium:neurotransmitter symporter family protein 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
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
Loa Loa (eye worm) Sodium:neurotransmitter symporter family 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
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
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, 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 mansoni sodium/chloride dependent transporter 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
Echinococcus multilocularis lamin 0.0056 0.0136 0.0219
Brugia malayi jmjC domain containing protein 0.0046 0.0086 0.0463
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0056 0.01
Brugia malayi Bromodomain containing protein 0.0033 0.0014 0.0073
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0046 0.0086 0.0084
Schistosoma mansoni jumonji domain containing protein 0.0046 0.0086 0.0155
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0095 0.0341 0.0222
Brugia malayi jmjC domain containing protein 0.0046 0.0086 0.0463
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0121 0.0124
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1687 0.8638 0.8621
Echinococcus granulosus lamin dm0 0.0056 0.0136 0.0219
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.0546 0.043
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0429 0.2082 0.2397
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0385 0.1852 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0014 0.0025
Loa Loa (eye worm) RNA binding protein 0.0145 0.0599 0.3229
Echinococcus granulosus peptidase Clp S14 family 0.0095 0.0341 0.0587
Leishmania major mitochondrial DNA topoisomerase II 0.0623 0.3093 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.1521 0.7773 0.7749
Plasmodium vivax JmjC domain containing protein 0.0046 0.0086 0.0084
Loa Loa (eye worm) ICD-1 protein 0.0041 0.0057 0.0304
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0373 0.1791 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0056 0.0135 0.014
Giardia lamblia DNA topoisomerase III 0.0056 0.0135 0.0704
Brugia malayi hypothetical protein 0.0159 0.0671 0.3622
Echinococcus granulosus single minded 2 0.0035 0.0027 0.0023
Leishmania major hypothetical protein, conserved 0.0046 0.0086 0.0097
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0576
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0241 0.1103 0.1955
Brugia malayi jmjC domain containing protein 0.0046 0.0086 0.0463
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0658
Plasmodium vivax DNA gyrase subunit A, putative 0.1687 0.8638 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0121 0.0192
Plasmodium falciparum DNA gyrase subunit B 0.0732 0.3661 0.4229
Echinococcus granulosus dnaJ subfamily B 0.1101 0.5581 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0732 0.3661 0.3583
Loa Loa (eye worm) hypothetical protein 0.0056 0.0136 0.0732
Echinococcus multilocularis geminin 0.0198 0.0875 0.1547
Schistosoma mansoni lamin 0.0056 0.0136 0.0244
Schistosoma mansoni hypothetical protein 0.0198 0.0875 0.1568
Loa Loa (eye worm) CXXC zinc finger family protein 0.0077 0.0247 0.1331
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.1687 0.8638 1
Brugia malayi DNA topoisomerase III 0.0056 0.0135 0.0723
Loa Loa (eye worm) jmjC domain-containing protein 0.0179 0.0775 0.4182
Echinococcus multilocularis jumonji domain containing 1A 0.0046 0.0086 0.013
Echinococcus multilocularis transcription factor btf3 0.0041 0.0057 0.0077
Brugia malayi Probable DNA topoisomerase II 0.0385 0.1852 1
Toxoplasma gondii hypothetical protein 0.005 0.0105 0.0106
Trypanosoma cruzi DNA topoisomerase II, putative 0.033 0.1562 0.4958
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0027 0.0023
Loa Loa (eye worm) DNA topoisomerase III 0.0056 0.0135 0.0723
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0145 0.0602 0.0681
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0247 0.1133 0.1039
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0145 0.0602 0.1055
Brugia malayi GRF zinc finger family protein 0.0056 0.0135 0.0723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0041 0.0056 0.0296
Schistosoma mansoni intermediate filament proteins 0.0056 0.0136 0.0244
Loa Loa (eye worm) hypothetical protein 0.0046 0.0086 0.0463
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0658
Brugia malayi jmjC domain containing protein 0.0241 0.1103 0.5951
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.0195 0.1049
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0056 0.01
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0164 0.0699 0.1252
Plasmodium vivax DNA gyrase subunit B, putative 0.0732 0.3661 0.4229
Brugia malayi F/Y-rich N-terminus family protein 0.0034 0.0023 0.012
Schistosoma mansoni tar DNA-binding protein 0.0145 0.0599 0.1073
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0342 0.0589
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0051 0.0109 0.0171
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.1521 0.7773 0.7745
Plasmodium falciparum basic transcription factor 3b, putative 0.0041 0.0057 0.005
Leishmania major trypanothione reductase 0.0053 0.0121 0.0211
Schistosoma mansoni cpg binding protein 0.0082 0.027 0.0484
Loa Loa (eye worm) TOPoisomerase family member 0.0385 0.1852 1
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0081 0.0119
Schistosoma mansoni tar DNA-binding protein 0.0145 0.0599 0.1073
Giardia lamblia DNA topoisomerase II 0.0361 0.1725 1
Brugia malayi PAS domain containing protein 0.0047 0.0091 0.0487
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.0342 0.1844
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.1949 1 1
Brugia malayi beta-NAC-like protein 0.0041 0.0057 0.0304
Loa Loa (eye worm) jmjC domain-containing protein 0.0046 0.0086 0.0463
Echinococcus granulosus jumonji domain containing 1A 0.0046 0.0086 0.013
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.0546 0.043
Chlamydia trachomatis DNA polymerase III subunit alpha 0.1514 0.7733 0.8948
Entamoeba histolytica DNA topoisomerase III, putative 0.0056 0.0135 0.0432
Trypanosoma cruzi DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0121 0.0476 0.0375
Echinococcus granulosus lysine specific demethylase 6a 0.0046 0.0086 0.013
Echinococcus multilocularis peptidase Clp (S14 family) 0.0095 0.0341 0.0587
Trypanosoma brucei DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.005 0.0105 0.0106
Brugia malayi hypoxia-induced factor 1 0.0146 0.0607 0.3276
Giardia lamblia DNA topoisomerase III 0.0056 0.0135 0.0704
Chlamydia trachomatis DNA gyrase subunit B 0.0494 0.242 0.2772
Onchocerca volvulus 0.0035 0.0027 0.0071
Loa Loa (eye worm) hypothetical protein 0.0033 0.0014 0.0073
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0732 0.3661 0.4167
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0014 0.0073
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0056 0.0135 0.0241
Entamoeba histolytica DNA topoisomerase II, putative 0.0385 0.1852 1
Schistosoma mansoni cpg binding protein 0.0077 0.0247 0.0443
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0576
Echinococcus granulosus lamin 0.0056 0.0136 0.0219
Schistosoma mansoni single-minded 0.0047 0.0091 0.0163
Plasmodium falciparum glutathione reductase 0.0053 0.0121 0.0124
Trypanosoma brucei DNA topoisomerase II beta, putative 0.033 0.1562 0.4958
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0056 0.0135 0.0432
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0136 0.0732
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0046 0.0086 0.0097
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0056 0.0135 0.0216
Mycobacterium ulcerans error-prone DNA polymerase 0.1514 0.7733 0.7726
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0145 0.0602 0.0502
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0056 0.0074
Toxoplasma gondii histone lysine methyltransferase SET1 0.0146 0.0608 0.0688
Loa Loa (eye worm) hypothetical protein 0.0092 0.0323 0.1739
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0056 0.0135 0.0255
Mycobacterium ulcerans hypothetical protein 0.0286 0.1337 0.1313
Schistosoma mansoni phd/f-box containing protein 0.0046 0.0086 0.0155
Echinococcus multilocularis lysine specific demethylase 5A 0.0174 0.0752 0.1325
Schistosoma mansoni jumonji/arid domain-containing protein 0.0179 0.0775 0.1389
Echinococcus granulosus transcription factor btf3 0.0041 0.0057 0.0077
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0056 0.0135 0.0255
Schistosoma mansoni hypothetical protein 0.0033 0.0014 0.0025
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0342 0.0589
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.1514 0.7733 0.7726
Leishmania major DNA topoisomerase 1A 0.0056 0.0135 0.0255
Brugia malayi jmjC domain containing protein 0.0179 0.0775 0.4182
Loa Loa (eye worm) jmjC domain-containing protein 0.0046 0.0086 0.0463
Schistosoma mansoni transcription factor btf3 0.0041 0.0057 0.0102
Trichomonas vaginalis DNA topoisomerase II, putative 0.0385 0.1852 1
Schistosoma mansoni jumonji domain containing protein 0.022 0.0988 0.1771
Loa Loa (eye worm) hypothetical protein 0.0203 0.0904 0.4877
Schistosoma mansoni tar DNA-binding protein 0.0145 0.0599 0.1073
Mycobacterium ulcerans DNA gyrase subunit B 0.0732 0.3661 0.3644
Loa Loa (eye worm) hypothetical protein 0.0136 0.0551 0.297
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.0546 0.0446
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0051 0.0109 0.0171
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0373 0.1791 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.1687 0.8638 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0086 0.0463
Echinococcus granulosus phd:f box containing protein 0.0046 0.0086 0.013
Brugia malayi jmjC domain containing protein 0.0046 0.0086 0.0463
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0046 0.0086 0.0097
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0056 0.0135 0.003
Schistosoma mansoni jumonji/arid domain-containing protein 0.0179 0.0775 0.1389
Echinococcus multilocularis lamin dm0 0.0056 0.0136 0.0219
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.0342 0.1844
Trypanosoma cruzi DNA topoisomerase II, putative 0.033 0.1562 0.4958
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0623 0.3093 1
Brugia malayi RNA recognition motif domain containing protein 0.0145 0.0599 0.3229
Plasmodium vivax glutathione reductase, putative 0.0053 0.0121 0.0124
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0121 0.0192
Plasmodium falciparum thioredoxin reductase 0.0053 0.0121 0.0124
Brugia malayi glutathione reductase 0.0053 0.0121 0.0651
Brugia malayi RNA binding protein 0.0145 0.0599 0.3229
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0385 0.1852 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0136 0.0732
Echinococcus multilocularis JmjC domain containing protein 4 0.0046 0.0086 0.013
Plasmodium vivax DNA topoisomerase 3, putative 0.0056 0.0135 0.014
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0145 0.0602 0.1055
Loa Loa (eye worm) hypothetical protein 0.0096 0.0342 0.1844
Brugia malayi Probable ClpP-like protease 0.0145 0.0602 0.3245
Echinococcus granulosus cpg binding protein 0.0082 0.027 0.046
Schistosoma mansoni protein phosphatase 2C 0.0046 0.0086 0.0155
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0056 0.0135 0.0723
Loa Loa (eye worm) hypothetical protein 0.0136 0.0551 0.297
Trypanosoma brucei DNA topoisomerase IA, putative 0.0056 0.0135 0.0255
Echinococcus granulosus lysine specific demethylase 5A 0.0179 0.0775 0.1367
Loa Loa (eye worm) hypothetical protein 0.0096 0.0342 0.1844
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0681
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.1514 0.7733 0.8935
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0801 0.4017 0.3953
Loa Loa (eye worm) jmjC domain-containing protein 0.0046 0.0086 0.0463
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0046 0.0086 0.0155
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0342 0.0589
Plasmodium vivax DNA topoisomerase II, putative 0.0385 0.1852 0.2131
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0385 0.1852 0.3302
Chlamydia trachomatis DNA gyrase subunit B 0.0732 0.3661 0.4214
Mycobacterium ulcerans DNA topoisomerase I 0.0056 0.0135 0.0108
Echinococcus granulosus geminin 0.0198 0.0875 0.1547
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.0476 0.0359
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.0476 0.0359
Trypanosoma brucei DNA topoisomerase ii 0.0623 0.3093 1
Onchocerca volvulus 0.0056 0.0135 0.0678
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0091 0.0163
Trypanosoma brucei DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0056 0.0135 0.014
Onchocerca volvulus 0.0056 0.0136 0.0687
Chlamydia trachomatis DNA gyrase subunit A 0.0182 0.0794 0.0882
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.1949 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0056 0.0074
Echinococcus multilocularis rho GTPase activating protein 20 0.0056 0.0135 0.0216
Loa Loa (eye worm) hypothetical protein 0.0203 0.0904 0.4877
Trypanosoma cruzi DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Plasmodium falciparum DNA topoisomerase 2 0.0385 0.1852 0.2131
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0241 0.1103 0.1955
Schistosoma mansoni cpg binding protein 0.0082 0.027 0.0484
Chlamydia trachomatis DNA gyrase subunit A 0.1687 0.8638 1
Onchocerca volvulus 0.0077 0.0247 0.1312
Leishmania major DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0623 0.3093 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0342 0.0589
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0373 0.1791 1
Schistosoma mansoni hypothetical protein 0.1101 0.5581 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.0476 0.0359
Echinococcus granulosus tar DNA binding protein 0.0145 0.0599 0.105
Loa Loa (eye worm) hypothetical protein 0.0159 0.0671 0.3622
Schistosoma mansoni DNA topoisomerase II 0.0385 0.1852 0.3319
Toxoplasma gondii DNA topoisomerase 2, putative 0.0385 0.1852 0.2131
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.0476 0.0359
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0056 0.0074
Echinococcus multilocularis phd:f box containing protein 0.0046 0.0086 0.013
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0081 0.0119
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0095 0.0341 0.0222
Trypanosoma cruzi DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Plasmodium vivax basic transcription factor 3b, putative 0.0041 0.0057 0.005
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.0546 0.043
Mycobacterium ulcerans isocitrate lyase AceAb 0.1949 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0145 0.0599 0.3229
Leishmania major DNA topoisomerase III, putative 0.0056 0.0135 0.0255
Mycobacterium tuberculosis Probable reductase 0.0121 0.0476 0.0359
Chlamydia trachomatis DNA topoisomerase I 0.0056 0.0135 0.0115
Schistosoma mansoni peptidase Clp (S14 family) 0.0145 0.0602 0.1078
Brugia malayi TAR-binding protein 0.0145 0.0599 0.3229
Leishmania major DNA topoisomerase ii 0.033 0.1562 0.4958
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0342 0.0613
Mycobacterium tuberculosis Conserved hypothetical protein 0.0286 0.1337 0.123
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0145 0.0602 0.0681
Toxoplasma gondii NAC domain-containing protein 0.0041 0.0057 0.005
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.1521 0.7773 0.7745
Plasmodium falciparum DNA gyrase subunit A 0.1687 0.8638 1
Mycobacterium leprae Isocitrate lyase 0.0913 0.4605 0.4547
Schistosoma mansoni lamin 0.0056 0.0136 0.0244
Mycobacterium ulcerans DNA gyrase subunit A 0.1687 0.8638 0.8634
Echinococcus granulosus intermediate filament protein 0.0056 0.0136 0.0219
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0121 0.0211
Loa Loa (eye worm) hypothetical protein 0.0055 0.0131 0.0703
Echinococcus multilocularis cpg binding protein 0.0082 0.027 0.046
Schistosoma mansoni tar DNA-binding protein 0.0145 0.0599 0.1073
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0342 0.0613
Loa Loa (eye worm) glutathione reductase 0.0053 0.0121 0.0651
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0121 0.0651
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0095 0.0341 0.0238
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.005 0.0105 0.0106
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0056 0.0135 0.0432
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0041 0.0056 0.0296
Echinococcus multilocularis dnaJ subfamily B 0.1101 0.5581 1
Schistosoma mansoni tar DNA-binding protein 0.0145 0.0599 0.1073
Echinococcus multilocularis tar DNA binding protein 0.0145 0.0599 0.105
Mycobacterium ulcerans isocitrate lyase Icl 0.1949 1 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.0602 0.3245
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0145 0.0602 0.0681
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0046 0.0086 0.0097
Brugia malayi CXXC zinc finger family protein 0.0077 0.0247 0.1331
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0027 0.0141
Onchocerca volvulus 0.0056 0.0136 0.0687
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.033 0.1562 0.4958
Treponema pallidum DNA polymerase III subunit alpha 0.1514 0.7733 0.8939
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0056 0.0135 0.0241
Schistosoma mansoni hypothetical protein 0.0198 0.0875 0.1568
Brugia malayi Thioredoxin reductase 0.0053 0.0121 0.0651
Trypanosoma brucei trypanothione reductase 0.0053 0.0121 0.0211
Toxoplasma gondii thioredoxin reductase 0.0053 0.0121 0.0124
Schistosoma mansoni phosphatidylserine receptor 0.0046 0.0086 0.0155
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.1687 0.8638 1
Entamoeba histolytica DNA topoisomerase III, putative 0.0056 0.0135 0.0432
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.0476 0.0359
Brugia malayi intermediate filament protein 0.0056 0.0136 0.0732
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0582
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0056 0.0074
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0385 0.1852 0.3302
Echinococcus granulosus JmjC domain containing protein 4 0.0046 0.0086 0.013
Loa Loa (eye worm) hypoxia-induced factor 1 0.0146 0.0607 0.3276
Plasmodium falciparum JmjC domain-containing protein, putative 0.0046 0.0086 0.0084
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0056 0.0135 0.0216
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0136 0.0732
Loa Loa (eye worm) TAR-binding protein 0.0145 0.0599 0.3229
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0056 0.0135 0.0216
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.1949 1 1
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0046 0.0086 0.0084
Brugia malayi PHD-finger family protein 0.0033 0.0014 0.0073
Brugia malayi DNA topoisomerase III beta-1 0.0056 0.0135 0.0723
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0732 0.3661 0.4147
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0145 0.0602 0.0549
Echinococcus multilocularis musashi 0.0056 0.0136 0.0219
Echinococcus multilocularis lysine specific demethylase 6a 0.0046 0.0086 0.013
Toxoplasma gondii DNA topoisomerase family protein 0.0056 0.0135 0.014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0056 0.01
Treponema pallidum DNA topoisomerase I (topA) 0.0056 0.0135 0.0034

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 1000 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) < 1000 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) < 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

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.

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