Detailed information for compound 136762

Basic information

Technical information
  • TDR Targets ID: 136762
  • Name: 1-[4-(8-chloro-5H-[1]benzothiepino[4,3-b]pyri din-11-ylidene)piperidin-1-yl]-2-(1-oxidopyri din-1-ium-4-yl)ethanone
  • MW: 463.979 | Formula: C25H22ClN3O2S
  • H donors: 0 H acceptors: 3 LogP: 2.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)SCc1c(C2=C2CCN(CC2)C(=O)Cc2cc[n+](cc2)[O-])nccc1
  • InChi: 1S/C25H22ClN3O2S/c26-20-3-4-21-22(15-20)32-16-19-2-1-9-27-25(19)24(21)18-7-10-28(11-8-18)23(30)14-17-5-12-29(31)13-6-17/h1-6,9,12-13,15H,7-8,10-11,14,16H2
  • InChiKey: HNHXIFCOKIJATD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(8-chloro-5H-[1]benzothiepino[4,3-b]pyridin-11-ylidene)-1-piperidyl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
  • 1-[4-(8-chloro-5H-[1]benzothiepino[4,3-b]pyridin-11-ylidene)-1-piperidinyl]-2-(1-oxido-4-pyridin-1-iumyl)ethanone
  • 1-[4-(8-chloro-5H-[1]benzothiepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]-2-(1-oxidanidylpyridin-1-ium-4-yl)ethanone
  • 1-[4-(8-chloro-5H-[1]benzothiepino[4,3-b]pyridin-11-ylidene)piperidino]-2-(1-oxidopyridin-1-ium-4-yl)ethanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens farnesyltransferase, CAAX box, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Babesia bovis protein prenyltransferase alpha subunit repeat domain containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein Get druggable targets OG5_128459 All targets in OG5_128459
Cryptosporidium parvum farnesyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma mansoni protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Giardia lamblia Rab geranylgeranyltransferase Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium knowlesi protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium berghei protein farnesyltransferase subunit alpha, putative Get druggable targets OG5_128459 All targets in OG5_128459
Schistosoma japonicum ko:K05954 farnesyltransferase, CAAX box, alpha [EC:2.5.1.58 2.5.1.59], putative Get druggable targets OG5_128459 All targets in OG5_128459
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Toxoplasma gondii hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus granulosus protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
Neospora caninum hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium vivax prenyltransferase alpha subunit, putative Get druggable targets OG5_128459 All targets in OG5_128459
Theileria parva hypothetical protein Get druggable targets OG5_128459 All targets in OG5_128459
Plasmodium falciparum protein farnesyltransferase subunit alpha Get druggable targets OG5_128459 All targets in OG5_128459
Candida albicans alpha subunit shared by C terminal CaaX Geranylgeranyltransferase I (Ram2p+Cdc43p) and farnesyltransferase (Ram2p+Ram1p) Get druggable targets OG5_128459 All targets in OG5_128459
Echinococcus multilocularis protein farnesyltransferase alpha subunit Get druggable targets OG5_128459 All targets in OG5_128459
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
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0193 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.005 0.1903 0.5
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.005 0.1903 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.5662 0.5662
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0193 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.005 0.1903 0.1903
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.2012 0.2012
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1081 0.1081
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.5662 0.5662
Schistosoma mansoni eyes absent homolog 0.0092 0.4271 0.4271
Brugia malayi hypothetical protein 0.0092 0.4271 0.4271
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.005 0.1903 0.1903
Brugia malayi MH2 domain containing protein 0.0116 0.5662 0.5662
Loa Loa (eye worm) hypothetical protein 0.0193 1 1
Echinococcus granulosus protein prenyltransferase alpha subunit 0.005 0.1903 0.1903
Loa Loa (eye worm) hypothetical protein 0.0035 0.1081 0.1081
Schistosoma mansoni hypothetical protein 0.0035 0.1081 0.1081
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.005 0.1903 0.1903
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0193 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.2012 0.2012
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2012 0.2012
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.005 0.1903 0.1903
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0193 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.4271 0.4271
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0193 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.0193 1 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.005 0.1903 0.5
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.005 0.1903 0.5
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.005 0.1903 0.5
Onchocerca volvulus 0.005 0.1903 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.005 0.1903 0.5
Toxoplasma gondii hypothetical protein 0.0143 0.7166 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.005 0.1903 0.1903
Trypanosoma brucei hypothetical protein, conserved 0.005 0.1903 0.5
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0193 1 1
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.005 0.1903 0.1903
Loa Loa (eye worm) hypothetical protein 0.0092 0.4271 0.4271
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0143 0.7166 0.65
Leishmania major protein farnesyltransferase alpha subunit, putative 0.005 0.1903 0.5
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0193 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0193 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0193 1 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.005 0.1903 0.5
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.005 0.1903 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2012 0.2012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 uM In vitro FPT potency by measuring the ability to inhibit the transfer of [3H]-farnesyl from farnesyl pyrophosphate to H-Ras-CLVS. ChEMBL. 9873573
IC50 (binding) = 0.52 uM In vitro FPT potency by measuring the ability to inhibit the transfer of [3H]-farnesyl from farnesyl pyrophosphate to H-Ras-CLVS. ChEMBL. 9873573
IC50 (functional) = 10 uM In vitro inhibition of Ras processing in COS cells ChEMBL. 9873573
IC50 (functional) = 10 uM In vitro inhibition of Ras processing in COS cells ChEMBL. 9873573

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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