Detailed information for compound 1542918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.76 | Formula: C17H18BrClN2OS
  • H donors: 1 H acceptors: 1 LogP: 3.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)[N+]1=C2CCCCN2C(C1)(O)c1cccs1.[Br-]
  • InChi: 1S/C17H18ClN2OS.BrH/c18-13-6-8-14(9-7-13)19-12-17(21,15-4-3-11-22-15)20-10-2-1-5-16(19)20;/h3-4,6-9,11,21H,1-2,5,10,12H2;1H/q+1;/p-1
  • InChiKey: JKPYPNHZIMQTDG-UHFFFAOYSA-M  


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
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0032 0.0735 0.2092
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0735 0.2092
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.2227 0.6338
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0317 1 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0317 1 1
Schistosoma mansoni transient receptor potential channel 0.0078 0.2227 0.6338
Loa Loa (eye worm) hypothetical protein 0.018 0.5546 1
Echinococcus multilocularis Aminotransferase class III 0.0045 0.1175 0.3345
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.3387 0.9639
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0735 0.2092
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.3514 1
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1921 0.3464
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.1126 0.3206
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2943 0.5307
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.1175 0.2119
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.2227 0.6338
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0735 0.2092
Loa Loa (eye worm) hypothetical protein 0.0074 0.21 0.3787
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.1126 0.3206
Echinococcus granulosus ornithine aminotransferase 0.0045 0.1175 0.3345
Loa Loa (eye worm) hypothetical protein 0.0117 0.3514 0.6335
Echinococcus granulosus GPCR family 2 0.0032 0.0735 0.2092
Schistosoma mansoni transient receptor potential channel 0.0117 0.3514 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0735 0.1325
Mycobacterium ulcerans hypothetical protein 0.0317 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.0735 0.2092
Schistosoma mansoni transient receptor potential channel 0.0078 0.2227 0.6338
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.2227 0.6338
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0735 0.1325
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.1175 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.3514 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1921 0.3464
Schistosoma mansoni hypothetical protein 0.0068 0.1921 0.5468
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.3514 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2943 0.5307
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.1175 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0735 0.2092
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.3387 0.9639
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0317 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.1175 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1 0.1803
Brugia malayi N-terminal motif family protein 0.018 0.5546 1
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.1175 0.3345
Plasmodium falciparum ornithine aminotransferase 0.0045 0.1175 0.5
Echinococcus granulosus Aminotransferase class III 0.0045 0.1175 0.3345
Loa Loa (eye worm) hypothetical protein 0.01 0.2943 0.5307
Loa Loa (eye worm) hypothetical protein 0.0044 0.1126 0.2031
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.018 0.5546 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0735 0.1325
Brugia malayi Transient-receptor-potential like protein 0.0044 0.1126 0.2031
Schistosoma mansoni hypothetical protein 0.0032 0.0735 0.2092
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0735 0.2092
Schistosoma mansoni hypothetical protein 0.0032 0.0735 0.2092
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.1175 0.3345
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.1175 0.3345
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2943 0.5307
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.2227 0.6338
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0317 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.1175 0.5
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0735 0.1325

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 2.66 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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.

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