Detailed information for compound 506005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.397 | Formula: C19H16BrN5OS2
  • H donors: 1 H acceptors: 4 LogP: 5.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCN(C(=O)c1cc(ccc1C)Sc1cnc(s1)Nc1cccc(n1)Br)C
  • InChi: 1S/C19H16BrN5OS2/c1-12-6-7-13(10-14(12)18(26)25(2)9-8-21)27-17-11-22-19(28-17)24-16-5-3-4-15(20)23-16/h3-7,10-11H,9H2,1-2H3,(H,22,23,24)
  • InChiKey: GBUDBNJWJUFVEE-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 neurotrophic tyrosine kinase, receptor, type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni hypothetical protein 0.0038 0.0315 0.0315
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0315 0.0315
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0056 0.0524 0.0524
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0117 0.1271 0.1271
Brugia malayi latrophilin 2 splice variant baaae 0.0083 0.0854 0.2795
Schistosoma mansoni hypothetical protein 0.0038 0.0315 0.0315
Schistosoma mansoni microtubule-associated protein tau 0.0838 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0315 0.1032
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0128 0.0419
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0524 0.0524
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0128 0.0419
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0117 0.1271 0.1271
Echinococcus granulosus Excitatory amino acid transporter 0.0264 0.3054 0.3054
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0056 0.0524 0.1716
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0264 0.3054 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0524 0.0524
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0315 0.1032
Loa Loa (eye worm) hypothetical protein 0.0083 0.0854 0.2795
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0128 0.5
Loa Loa (eye worm) excitatory amino acid transporter 0.0264 0.3054 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0264 0.3054 0.3054
Brugia malayi Excitatory amino acid transporter 0.0264 0.3054 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0128 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0074 0.0744 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0264 0.3054 0.3054
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0315 0.0315
Echinococcus multilocularis excitatory amino acid transporter 2 0.0264 0.3054 0.3054
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0117 0.1271 0.1271
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0315 0.0315
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0315 0.1032
Treponema pallidum glutamate transporter 0.0117 0.1271 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0264 0.3054 0.3054
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0117 0.1271 0.1271
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0121 0.1318 0.4314
Schistosoma mansoni hypothetical protein 0.0083 0.0854 0.0854
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0264 0.3054 0.3054
Echinococcus granulosus neutral amino acid transporter 0.0264 0.3054 0.3054
Schistosoma mansoni aldehyde dehydrogenase 0.0074 0.0744 0.0744
Schistosoma mansoni hypothetical protein 0.0206 0.2343 0.2343
Chlamydia trachomatis glutamate symporter 0.0264 0.3054 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.0264 0.3054 0.3054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0056 0.0524 0.0524
Schistosoma mansoni hypothetical protein 0.0206 0.2343 0.2343
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0315 0.0315
Echinococcus multilocularis excitatory amino acid transporter 3 0.0264 0.3054 0.3054
Echinococcus multilocularis neutral amino acid transporter A 0.0264 0.3054 0.3054
Schistosoma mansoni hypothetical protein 0.0038 0.0315 0.0315
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0128 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0128 0.0128
Echinococcus granulosus Excitatory amino acid transporter 0.0264 0.3054 0.3054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0056 0.0524 0.0524
Schistosoma mansoni aldehyde dehydrogenase 0.0074 0.0744 0.0744
Echinococcus granulosus excitatory amino acid transporter 2 0.0264 0.3054 0.3054
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0128 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.0264 0.3054 0.3054
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0128 0.0128
Echinococcus granulosus neutral amino acid transporter A 0.0264 0.3054 0.3054
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0264 0.3054 0.3054
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0074 0.0744 0.0744
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0056 0.0524 0.0524
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0264 0.3054 0.3054
Loa Loa (eye worm) hypothetical protein 0.0121 0.1318 0.4314
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0128 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0264 0.3054 0.3054
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0121 0.1318 0.4314
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0056 0.0524 0.0524
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0074 0.0744 0.2107
Mycobacterium ulcerans aldehyde dehydrogenase 0.0074 0.0744 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0074 0.0744 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0074 0.0744 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0128 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0838 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0315 0.1032
Schistosoma mansoni hypothetical protein 0.0038 0.0315 0.0315
Echinococcus multilocularis neutral amino acid transporter A 0.0264 0.3054 0.3054
Brugia malayi Calcitonin receptor-like protein seb-1 0.0121 0.1318 0.4314
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0056 0.0524 0.1716
Echinococcus granulosus neutral amino acid transporter A 0.0264 0.3054 0.3054
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0074 0.0744 0.0744
Echinococcus granulosus GPCR family 2 0.0038 0.0315 0.0315
Treponema pallidum glutamate/aspartate transporter 0.0117 0.1271 1
Schistosoma mansoni ap endonuclease 0.0023 0.0128 0.0128
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0264 0.3054 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0074 0.0744 1
Echinococcus multilocularis geminin 0.0206 0.2343 0.2343
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0128 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0128 0.5
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0264 0.3054 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0128 0.5
Echinococcus multilocularis GPCR, family 2 0.0038 0.0315 0.0315
Echinococcus granulosus geminin 0.0206 0.2343 0.2343
Schistosoma mansoni ap endonuclease 0.0023 0.0128 0.0128
Echinococcus multilocularis neutral amino acid transporter A 0.0264 0.3054 0.3054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM Inhibition of TrkA (unknown origin) ChEMBL. 18055203
IC50 (binding) = 0.002 uM Inhibition of TrkA (unknown origin) ChEMBL. 18055203
IC50 (functional) = 0.39 uM Antiproliferative activity against rat RKE cells expressing CD8-TrkA after 3 days ChEMBL. 18055203
IC50 (functional) = 0.75 uM Antiproliferative activity against human SH-SY5Y cells after 3 days ChEMBL. 18055203
IC50 (functional) = 0.75 uM Antiproliferative activity against human SH-SY5Y cells after 3 days ChEMBL. 18055203
IC50 (functional) = 3 uM Antiproliferative activity against TrkA deficient rat RK3E cells after 3 days ChEMBL. 18055203

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18055203

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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