Detailed information for compound 1728901

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.327 | Formula: C17H10Cl2FN5O3S2
  • H donors: 2 H acceptors: 5 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)c1cnn[nH]1)Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
  • InChi: 1S/C17H10Cl2FN5O3S2/c18-9-1-2-14(10(3-9)13-6-22-25-23-13)28-15-5-12(20)16(4-11(15)19)30(26,27)24-17-7-29-8-21-17/h1-8,24H,(H,22,23,25)
  • InChiKey: JGKJALIHOJOQRB-UHFFFAOYSA-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
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
Echinococcus multilocularis sodium channel protein 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
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, 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
Leishmania donovani calcium channel protein, 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

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 mitochondrial DNA topoisomerase II, putative 0.0107 0.4126 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0063 0.1957 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0596 0.3045
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0596 0.0596
Trypanosoma cruzi DNA topoisomerase II, putative 0.0047 0.1185 0.167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1068 0.3467
Onchocerca volvulus 0.0035 0.0596 0.3045
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0044 0.102 0.6679
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1068 0.3467
Mycobacterium leprae Probable lipase LipE 0.0035 0.0596 0.3904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1068 0.3467
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0114 0.4464 0.4464
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0063 0.1957 1
Onchocerca volvulus 0.0035 0.0596 0.3045
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0596 0.3045
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0063 0.1957 1
Chlamydia trachomatis DNA gyrase subunit B 0.0188 0.8101 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0596 0.0736
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1068 0.3467
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.1083 0.2623
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0107 0.4126 1
Echinococcus granulosus sodium channel protein 0.0045 0.1083 0.3574
Onchocerca volvulus 0.0035 0.0596 0.3045
Mycobacterium tuberculosis Conserved protein 0.0035 0.0596 0.0596
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1068 0.3467
Mycobacterium ulcerans DNA gyrase subunit A 0.0114 0.4464 0.5511
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0596 0.0596
Leishmania major hypothetical protein, conserved 0.0035 0.0596 0.1444
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1068 0.5456
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0596 0.0596
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0596 0.0596
Plasmodium falciparum DNA gyrase subunit A 0.0114 0.4464 0.4081
Trypanosoma cruzi DNA topoisomerase II, putative 0.0047 0.1185 0.167
Giardia lamblia DNA topoisomerase II 0.0056 0.1619 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0596 0.3045
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0063 0.1957 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0063 0.1957 0.3519
Loa Loa (eye worm) beta-lactamase 0.0035 0.0596 0.3045
Mycobacterium ulcerans hypothetical protein 0.0035 0.0596 0.0736
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0047 0.1185 0.167
Loa Loa (eye worm) hypothetical protein 0.0035 0.0596 0.3045
Chlamydia trachomatis DNA gyrase subunit B 0.0144 0.5932 0.4036
Loa Loa (eye worm) hypothetical protein 0.0035 0.0596 0.3045
Loa Loa (eye worm) hypothetical protein 0.0035 0.0596 0.3045
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0095 0.3543 0.7619
Mycobacterium ulcerans DNA gyrase subunit B 0.0188 0.8101 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0596 0.0736
Loa Loa (eye worm) hypothetical protein 0.0035 0.0596 0.3045
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0596 0.0596
Schistosoma mansoni DNA topoisomerase II 0.0063 0.1957 1
Plasmodium vivax DNA topoisomerase II, putative 0.0063 0.1957 0.1814
Brugia malayi beta-lactamase 0.0035 0.0596 0.3045
Plasmodium falciparum DNA gyrase subunit B 0.0188 0.8101 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1068 0.3467
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1068 0.3467
Loa Loa (eye worm) TOPoisomerase family member 0.0063 0.1957 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0063 0.1957 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0188 0.8101 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0596 0.0596
Brugia malayi beta-lactamase family protein 0.0035 0.0596 0.3045
Entamoeba histolytica DNA topoisomerase II, putative 0.0063 0.1957 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0063 0.1957 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0063 0.1957 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0054 0.1527 1
Trypanosoma brucei DNA topoisomerase ii 0.0107 0.4126 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1068 0.5456
Plasmodium vivax DNA gyrase subunit A, putative 0.0114 0.4464 0.5154
Loa Loa (eye worm) hypothetical protein 0.0035 0.0596 0.3045
Loa Loa (eye worm) hypothetical protein 0.0036 0.0603 0.3078
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0596 0.3045
Mycobacterium tuberculosis Conserved protein 0.0035 0.0596 0.0596
Brugia malayi Probable DNA topoisomerase II 0.0063 0.1957 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0063 0.1957 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.1083 0.3574
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0047 0.1185 0.167
Mycobacterium tuberculosis Conserved protein 0.0035 0.0596 0.0596
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0596 0.0736
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0596 0.0596
Echinococcus multilocularis sodium channel protein 0.0045 0.1083 0.3574
Leishmania major DNA topoisomerase ii 0.0047 0.1185 0.2873
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0596 0.3904
Leishmania major mitochondrial DNA topoisomerase II 0.0107 0.4126 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0114 0.4464 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0603 0.3078
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0188 0.8101 1
Mycobacterium ulcerans beta-lactamase 0.0035 0.0596 0.0736
Plasmodium vivax DNA gyrase subunit B, putative 0.0188 0.8101 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0188 0.8101 0.8101

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.8861 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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