Detailed information for compound 1724308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.027 | Formula: C21H16ClF2N5O5S3
  • H donors: 1 H acceptors: 7 LogP: 3.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)c1ccnn1C1CCS(=O)(=O)C1)Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
  • InChi: 1S/C21H16ClF2N5O5S3/c22-12-1-2-18(14(7-12)17-3-5-26-29(17)13-4-6-36(30,31)10-13)34-19-8-16(24)20(9-15(19)23)37(32,33)28-21-25-11-27-35-21/h1-3,5,7-9,11,13H,4,6,10H2,(H,25,27,28)
  • InChiKey: RMROSNPTSRGODX-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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0043 0.1042 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0043 0.1042 0.1042
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0467 0.1197
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0283 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0051 0.1291 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0035 0.0798 0.1738
Trypanosoma cruzi DNA polymerase kappa, putative 0.0035 0.0798 0.749
Echinococcus granulosus muscleblind protein 0.0143 0.4103 0.4103
Schistosoma mansoni DNA polymerase IV / kappa 0.0011 0.007 0.007
Echinococcus multilocularis mitogen activated protein kinase 0.0043 0.1042 0.1042
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.1121 0.8606
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.1246 0.1246
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1042 0.0381
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.004 0.0972 0.1125
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0035 0.0798 0.0923
Brugia malayi Carboxylesterase family protein 0.0049 0.1246 0.1442
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.012 0.3384 1
Loa Loa (eye worm) Smad1 0.0013 0.0152 0.0176
Loa Loa (eye worm) hypothetical protein 0.0293 0.8644 1
Echinococcus multilocularis carboxylesterase 5A 0.0293 0.8644 0.8644
Mycobacterium ulcerans carboxylesterase, LipT 0.0049 0.1246 0.355
Echinococcus multilocularis survival motor neuron protein 1 0.0198 0.5774 0.5774
Loa Loa (eye worm) hypothetical protein 0.0024 0.0467 0.054
Schistosoma mansoni smad 0.0013 0.0152 0.0152
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.1246 0.3171
Brugia malayi MH2 domain containing protein 0.0198 0.5753 0.6656
Loa Loa (eye worm) hypothetical protein 0.0293 0.8644 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.007 0.0081
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0283 0.0644
Onchocerca volvulus 0.0049 0.1246 1
Giardia lamblia DINP protein human, muc B family 0.0035 0.0798 0.1021
Trypanosoma cruzi DNA polymerase kappa, putative 0.0035 0.0798 0.749
Schistosoma mansoni neuroligin 3 (S09 family) 0.0049 0.1246 0.1246
Loa Loa (eye worm) MH2 domain-containing protein 0.0198 0.5753 0.6656
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.0798 0.749
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0049 0.1246 0.1246
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Loa Loa (eye worm) hypothetical protein 0.0024 0.0467 0.054
Loa Loa (eye worm) hypothetical protein 0.0024 0.0467 0.054
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0467 0.054
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0283 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0035 0.0798 0.749
Echinococcus granulosus TGF beta signal transducer SmadC 0.0013 0.0152 0.0152
Onchocerca volvulus 0.0049 0.1246 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.1121 0.1121
Echinococcus multilocularis Smad4 0.0013 0.0152 0.0152
Echinococcus multilocularis sodium channel protein 0.0045 0.1121 0.1121
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.012 0.3384 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0043 0.1042 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0035 0.0798 0.1738
Loa Loa (eye worm) hypothetical protein 0.0143 0.4103 0.4747
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1042 0.0381
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Echinococcus granulosus Smad4 0.0013 0.0152 0.0152
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0467 0.1197
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Onchocerca volvulus 0.0049 0.1246 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0035 0.0798 0.0492
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0283 0.0094
Mycobacterium ulcerans DNA polymerase IV 0.0035 0.0798 0.2197
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0051 0.1291 0.1291
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.0798 0.749
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0283 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Echinococcus granulosus acetylcholinesterase 0.0293 0.8644 0.8644
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0043 0.1042 1
Echinococcus multilocularis muscleblind protein 1 0.0143 0.4103 0.4103
Loa Loa (eye worm) hypothetical protein 0.0018 0.0283 0.0328
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0035 0.0798 0.0798
Leishmania major DNA polymerase eta, putative 0.0035 0.0798 0.5962
Brugia malayi MH1 domain containing protein 0.0013 0.0152 0.0176
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0467 0.1197
Leishmania major DNA polymerase kappa, putative 0.0035 0.0798 0.5962
Schistosoma mansoni aldehyde dehydrogenase 0.0051 0.1291 0.1291
Trichomonas vaginalis spcc417.12 protein, putative 0.0049 0.1246 0.0701
Brugia malayi hypothetical protein 0.0198 0.5774 0.6679
Mycobacterium ulcerans hypothetical protein 0.0024 0.0467 0.1197
Echinococcus granulosus mitogen activated protein kinase 3 0.0043 0.1042 0.1042
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1042 0.0381
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Echinococcus multilocularis para nitrobenzyl esterase 0.0049 0.1246 0.1246
Loa Loa (eye worm) carboxylesterase 0.0049 0.1246 0.1442
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0049 0.1246 0.1246
Loa Loa (eye worm) hypothetical protein 0.0018 0.0283 0.0328
Schistosoma mansoni Smad4 0.0013 0.0152 0.0152
Loa Loa (eye worm) MH1 domain-containing protein 0.0013 0.0152 0.0176
Echinococcus multilocularis neuroligin 0.0049 0.1246 0.1246
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0043 0.1042 0.796
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0049 0.1246 0.0701
Brugia malayi Carboxylesterase family protein 0.0049 0.1246 0.1442
Schistosoma mansoni DNA polymerase eta 0.0035 0.0798 0.0798
Onchocerca volvulus 0.004 0.0972 0.7802
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.1246 0.1246
Echinococcus multilocularis acetylcholinesterase 0.0293 0.8644 0.8644
Brugia malayi Muscleblind-like protein 0.0143 0.4103 0.4747
Trypanosoma brucei unspecified product 0.0024 0.047 0.4119
Echinococcus multilocularis smad 0.0013 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Echinococcus granulosus survival motor neuron protein 1 0.0198 0.5774 0.5774
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0043 0.1042 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.047 0.4119
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0467 0.3249
Mycobacterium tuberculosis Carboxylesterase LipT 0.0049 0.1246 0.3171
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0051 0.1291 0.1291
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0035 0.0798 0.5962
Mycobacterium ulcerans aldehyde dehydrogenase 0.0051 0.1291 0.3685
Echinococcus granulosus smad 0.0013 0.0152 0.0152
Echinococcus multilocularis dna polymerase eta 0.0035 0.0798 0.0798
Echinococcus granulosus mitogen activated protein kinase 0.0043 0.1042 0.1042
Echinococcus granulosus mothers against decapentaplegic 5 0.0013 0.0152 0.0152
Brugia malayi Carboxylesterase family protein 0.0049 0.1246 0.1442
Loa Loa (eye worm) transcription factor SMAD2 0.0198 0.5753 0.6656
Loa Loa (eye worm) acetylcholinesterase 1 0.0293 0.8644 1
Onchocerca volvulus 0.0049 0.1246 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Loa Loa (eye worm) MH2 domain-containing protein 0.0013 0.0152 0.0176
Brugia malayi polk-prov protein 0.0011 0.007 0.0081
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.0798 0.749
Schistosoma mansoni smad1 5 8 and 0.0013 0.0152 0.0152
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0013 0.0152 0.0152
Loa Loa (eye worm) carboxylesterase 0.0049 0.1246 0.1442
Echinococcus multilocularis mothers against decapentaplegic 5 0.0013 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Brugia malayi MAP kinase sur-1 0.0043 0.1042 0.1205
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0035 0.0798 0.0798
Echinococcus multilocularis dna polymerase kappa 0.0035 0.0798 0.0798
Schistosoma mansoni smad1 5 8 and 0.0013 0.0152 0.0152
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0467 0.3249
Toxoplasma gondii aldehyde dehydrogenase 0.0051 0.1291 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0049 0.1246 0.1246
Echinococcus granulosus carboxylesterase 5A 0.0293 0.8644 0.8644
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0467 0.0679
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0043 0.1042 0.1205
Echinococcus granulosus neuroligin 0.0049 0.1246 0.1246
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.047 0.4119
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0467 0.054
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0467 0.1197
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0467 0.1197
Loa Loa (eye worm) hypothetical protein 0.0198 0.5774 0.6679
Echinococcus granulosus dna polymerase eta 0.0035 0.0798 0.0798
Brugia malayi Smad1 0.0013 0.0152 0.0176
Trypanosoma brucei protein kinase, putative 0.0043 0.1042 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0049 0.1246 0.1246
Schistosoma mansoni terminal deoxycytidyl transferase 0.0035 0.0798 0.0798
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0035 0.0798 0.0798
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0013 0.0152 0.0152
Brugia malayi MH1 domain containing protein 0.0013 0.0152 0.0176
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Brugia malayi Carboxylesterase family protein 0.0293 0.8644 1
Trypanosoma brucei DNA polymerase eta, putative 0.0035 0.0798 0.749
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Schistosoma mansoni gliotactin 0.0049 0.1246 0.1246
Loa Loa (eye worm) hypothetical protein 0.0018 0.0283 0.0328
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0043 0.1042 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1246 0.1442
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.0798 0.749
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Brugia malayi Carboxylesterase family protein 0.0049 0.1246 0.1442
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0245 0.7197 1
Echinococcus granulosus sodium channel protein 0.0045 0.1121 0.1121
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0043 0.1042 0.796
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0467 0.1197
Schistosoma mansoni hypothetical protein 0.004 0.0972 0.0972
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1042 0.0381
Schistosoma mansoni aldehyde dehydrogenase 0.0051 0.1291 0.1291
Brugia malayi hypothetical protein 0.0049 0.1246 0.1442
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.012 0.3384 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0051 0.1291 0.3685
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Trypanosoma brucei unspecified product 0.0035 0.0798 0.749
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0051 0.1291 0.3313
Mycobacterium ulcerans DNA polymerase IV 0.0035 0.0798 0.2197
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.1246 0.1246
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0245 0.7197 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0293 0.8644 0.8644
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Schistosoma mansoni smad1 5 8 and 0.0013 0.0152 0.0152
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0245 0.7197 1
Brugia malayi Carboxylesterase family protein 0.0293 0.8644 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0467 0.1197
Treponema pallidum fructose-bisphosphate aldolase 0.0245 0.7197 0.5
Onchocerca volvulus 0.0024 0.0467 0.3743
Echinococcus multilocularis muscleblind protein 0.0143 0.4103 0.4103
Brugia malayi MH2 domain containing protein 0.0013 0.0152 0.0176
Echinococcus granulosus BC026374 protein S09 family 0.0049 0.1246 0.1246
Trypanosoma cruzi DNA polymerase kappa, putative 0.0035 0.0798 0.749
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0043 0.1042 0.796
Schistosoma mansoni acetylcholinesterase 0.0049 0.1246 0.1246
Loa Loa (eye worm) hypothetical protein 0.0018 0.0283 0.0328
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.1042 0.1042
Loa Loa (eye worm) hypothetical protein 0.0018 0.0283 0.0328
Echinococcus multilocularis acetylcholinesterase 0.0293 0.8644 0.8644
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.047 0.4119
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0467 0.0679
Echinococcus granulosus para nitrobenzyl esterase 0.0049 0.1246 0.1246
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.1246 0.3171
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0798 0.749
Loa Loa (eye worm) hypothetical protein 0.0035 0.0798 0.0923
Mycobacterium ulcerans aldehyde dehydrogenase 0.0051 0.1291 0.3685
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0467 0.054
Brugia malayi ImpB/MucB/SamB family protein 0.0035 0.0798 0.0923
Giardia lamblia Fructose-bisphosphate aldolase 0.0245 0.7197 1
Echinococcus granulosus dna polymerase kappa 0.0035 0.0798 0.0798
Loa Loa (eye worm) hypothetical protein 0.0143 0.4103 0.4747
Onchocerca volvulus 0.0049 0.1246 1
Loa Loa (eye worm) carboxylesterase 0.0293 0.8644 1
Giardia lamblia Kinase, CMGC MAPK 0.0043 0.1042 0.1364
Schistosoma mansoni survival motor neuron protein 0.004 0.0972 0.0972
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0467 0.3249
Brugia malayi ImpB/MucB/SamB family protein 0.0035 0.0798 0.0923
Brugia malayi MH2 domain containing protein 0.0013 0.0152 0.0176
Trypanosoma brucei unspecified product 0.0024 0.047 0.4119
Echinococcus granulosus acetylcholinesterase 0.0293 0.8644 0.8644

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.8539 Inhibition of NaV1.7 ion channel (unknown origin) ChEMBL. 23177785

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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