Detailed information for compound 454145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.359 | Formula: C19H22BrFN2S
  • H donors: 0 H acceptors: 0 LogP: 5.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)CCCSc1ccc(cc1)Br
  • InChi: 1S/C19H22BrFN2S/c20-16-2-8-19(9-3-16)24-15-1-10-22-11-13-23(14-12-22)18-6-4-17(21)5-7-18/h2-9H,1,10-15H2
  • InChiKey: FCIZFQSFDFXKBK-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 0.0572 0.2526 0.8119
Echinococcus granulosus kinesin family 1 0.0658 0.2917 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.07 0.3112 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.003 0.0152
Brugia malayi hypothetical protein 0.0451 0.1972 1
Trypanosoma cruzi ribonuclease H1, putative 0.0168 0.0677 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0191 0.0655
Trichomonas vaginalis ribonuclease H1, putative 0.0168 0.0677 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0182 0.0742 0.007
Loa Loa (eye worm) hypothetical protein 0.0451 0.1972 1
Echinococcus multilocularis Protein lozenge 0.0057 0.0167 0.0573
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0182 0.0742 0.007
Onchocerca volvulus Ribonuclease H1 homolog 0.0168 0.0677 0.3433
Schistosoma mansoni kinesin eg-5 0.0085 0.0299 0.0961
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0191 0.0614
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0191 0.0655
Trypanosoma brucei ingi protein (ORF1) 0.0182 0.0742 0.007
Schistosoma mansoni phosphoglucomutase 0.0168 0.0677 0.2176
Entamoeba histolytica kinesin, putative 0.0085 0.0299 0.5
Schistosoma mansoni hypothetical protein 0.063 0.2791 0.897
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0191 0.0614
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0191 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0168 0.0677 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0191 0.5
Echinococcus granulosus ribonuclease H1 0.0168 0.0677 0.2321
Treponema pallidum ribonuclease H (rnhA) 0.0168 0.0677 0.5
Brugia malayi RNase H family protein 0.0168 0.0677 0.3433
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0165 0.0567
Plasmodium falciparum kinesin-5 0.0085 0.0299 1
Plasmodium vivax kinesin-5 0.0085 0.0299 1
Echinococcus multilocularis kinesin family 1 0.0658 0.2917 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.07 0.3112 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0085 0.0299 0.2222
Toxoplasma gondii ribonuclease HI protein 0.0168 0.0677 1
Schistosoma mansoni lozenge 0.0057 0.0167 0.0537
Leishmania major ribonuclease H1, putative 0.0168 0.0677 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0191 0.5
Giardia lamblia Ribonuclease H 0.0168 0.0677 1
Echinococcus multilocularis ribonuclease H1 0.0168 0.0677 0.2321
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0191 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0168 0.0677 0.5
Loa Loa (eye worm) hypothetical protein 0.0451 0.1972 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0165 0.0567
Schistosoma mansoni phosphoglucomutase 0.0168 0.0677 0.2176
Trypanosoma brucei hypothetical protein, conserved 0.0182 0.0742 0.007
Onchocerca volvulus 0.0451 0.1972 1
Brugia malayi RNase H family protein 0.0168 0.0677 0.3433
Schistosoma mansoni phosphoglucomutase 0.0168 0.0677 0.2176
Brugia malayi RNase H family protein 0.0168 0.0677 0.3433
Schistosoma mansoni lipoxygenase 0.0056 0.0165 0.0531
Loa Loa (eye worm) runx1 0.0057 0.0167 0.0847
Brugia malayi Kinesin motor domain containing protein 0.0085 0.0299 0.1516
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.003 0.0152
Trypanosoma brucei unspecified product 0.0182 0.0742 0.007
Loa Loa (eye worm) kinesin-like protein KLP2 0.0085 0.0299 0.1516

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 19.86 % Hypotensive activity in anaesthetized cat assessed as blood pressure fall at 2 umol/kg, iv ChEMBL. 17234413

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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