Detailed information for compound 1495198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.399 | Formula: C19H18BrN3O2S2
  • H donors: 1 H acceptors: 3 LogP: 4.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1csc(n1)N1CCN(CC1)[S+](=O)(c1ccccc1)[O-]
  • InChi: 1S/C19H18BrN3O2S2/c20-16-8-6-15(7-9-16)18-14-26-19(21-18)22-10-12-23(13-11-22)27(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13H2
  • InChiKey: WJHRKVBBKSREJF-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 survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Giardia lamblia Gamma tubulin 0.0015 0 0.5
Mycobacterium ulcerans L-lysine aminotransferase 0.0269 0.9377 1
Trypanosoma cruzi epsilon tubulin, putative 0.0015 0 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0269 0.9377 0.9377
Leishmania major alpha tubulin 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0024 0.0325 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.1593 1
Entamoeba histolytica tubulin family protein 0.0015 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0024 0.0325 0.5
Trypanosoma brucei beta tubulin 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Leishmania major beta tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Giardia lamblia Alpha-tubulin 0.0015 0 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0024 0.0325 0.2039
Trypanosoma brucei beta tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Trypanosoma brucei alpha tubulin 0.0015 0 0.5
Trypanosoma cruzi alpha tubulin, putative 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Giardia lamblia Alpha-tubulin 0.0015 0 0.5
Entamoeba histolytica tubulin gamma chain 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Trypanosoma brucei beta tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Trypanosoma brucei alpha tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Trypanosoma brucei tubulin gamma chain 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0024 0.0325 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0269 0.9377 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0024 0.0325 1
Leishmania major beta tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Trypanosoma brucei alpha tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Plasmodium falciparum ornithine aminotransferase 0.0024 0.0325 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0325 0.0325
Leishmania major epsilon tubulin, putative 0.0015 0 0.5
Giardia lamblia Beta tubulin 0.0015 0 0.5
Trypanosoma cruzi epsilon tubulin, putative 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Entamoeba histolytica tubulin alpha chain, putative 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0325 0.0325
Echinococcus granulosus ornithine aminotransferase 0.0024 0.0325 0.0325
Entamoeba histolytica tubulin alpha-1 chain 0.0015 0 0.5
Trypanosoma cruzi beta tubulin, putative 0.0015 0 0.5
Echinococcus granulosus Aminotransferase class III 0.0024 0.0325 0.0325
Leishmania major beta tubulin 0.0015 0 0.5
Trypanosoma brucei epsilon tubulin 0.0015 0 0.5
Leishmania major gamma-tubulin 0.0015 0 0.5
Entamoeba histolytica tubulin family protein 0.0015 0 0.5
Giardia lamblia Beta tubulin 0.0015 0 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Trypanosoma brucei beta tubulin 0.0015 0 0.5
Giardia lamblia Beta tubulin 0.0015 0 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0024 0.0325 0.5
Onchocerca volvulus 0.0058 0.1593 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0024 0.0325 1
Trypanosoma brucei alpha tubulin 0.0015 0 0.5
Trypanosoma cruzi tubulin gamma chain 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0024 0.0325 0.5
Trypanosoma brucei epsilon tubulin 0.0015 0 0.5
Trypanosoma brucei beta tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Echinococcus multilocularis Aminotransferase class III 0.0024 0.0325 0.0325
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0024 0.0325 0.5
Leishmania major alpha tubulin 0.0015 0 0.5
Trypanosoma brucei epsilon tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1593 0.1593
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0024 0.0325 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.1593 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Leishmania major alpha tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5
Leishmania major beta tubulin 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activation of SMN expressed in HEK293 cells assessed as concentration required to reach 50% of maximum luciferase signal by SMN2-promotor driven luciferase reporter gene assay ChEMBL. 21819082
Potency (functional) 5.4679 uM PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression for Further Probe SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1474] ChEMBL. No reference
Potency (functional) 89.7249 uM PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter for Further Probe SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1474] ChEMBL. No reference
Potency (functional) 30748.2558 uM PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Modulation of SMN1 Expression for Further Probe SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1474] 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

1 literature reference was collected for this gene.

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