Detailed information for compound 425130

Basic information

Technical information
  • TDR Targets ID: 425130
  • Name: [4-[4-(4-dimethylaminophenyl)-6-methylthiopyr an-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-di methylazanium iodide
  • MW: 476.417 | Formula: C22H25IN2S
  • H donors: 0 H acceptors: 0 LogP: 5.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(cc([s+]1)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C.[I-]
  • InChi: 1S/C22H25N2S.HI/c1-16-14-19(17-6-10-20(11-7-17)23(2)3)15-22(25-16)18-8-12-21(13-9-18)24(4)5;/h6-15H,1-5H3;1H/q+1;/p-1
  • InChiKey: OCFGKGHGZHCPHP-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • [4-[4-(4-dimethylaminophenyl)-6-methyl-thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium iodide
  • [4-[4-(4-dimethylaminophenyl)-6-methyl-2-thiopyranylidene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium iodide
  • [4-[4-(4-dimethylaminophenyl)-6-methyl-thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-azanium iodide
  • 2-methyl-4,6-bis-(N,N-dimethylaminophenyl)thiopyrylium
  • [4-[4-(4-dimethylaminophenyl)-6-methylthiopyran-2-ylidene]-1-cyclohexa-2,5-dienylidene]-dimethylazanium iodide
  • [4-[4-(4-dimethylaminophenyl)-6-methyl-thiopyran-2-ylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-ammonium iodide
  • [4-[4-(4-dimethylaminophenyl)-6-methyl-thiopyran-2-ylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium iodide
  • 151921-87-8
  • 2-Me-Bis(dimenhph)thiopyrylium
  • 2-Methyl-4,6-bis-(N,N-dimethylaminophenyl)thiopyrylium iodide

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
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0156 0.431 0.5346
Brugia malayi neuroendocrine convertase 1 precursor 0.0182 0.5393 0.4084
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.9782 1
Brugia malayi eukaryotic initiation factor 4A 0.0196 0.6 0.4864
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0196 0.6 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0196 0.6 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0163 0.4605 0.4303
Mycobacterium ulcerans hypothetical protein 0.0165 0.4675 1
Giardia lamblia High cysteine membrane protein Group 2 0.0107 0.2209 0.2258
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0196 0.6 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0122 0.2851 0.3282
Loa Loa (eye worm) hypothetical protein 0.0163 0.4605 0.4303
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0196 0.6 0.7735
Loa Loa (eye worm) hypothetical protein 0.0289 1 1
Mycobacterium leprae conserved hypothetical protein 0.0165 0.4675 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0163 0.4605 0.4303
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0107 0.2212 0.1776
Echinococcus granulosus sodium:glucose cotransporter 0.0156 0.431 0.3992
Schistosoma mansoni protein kinase 0.0122 0.2851 0.2851
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0163 0.4605 0.3073
Mycobacterium ulcerans hypothetical protein 0.0165 0.4675 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0122 0.2851 0.2451
Giardia lamblia Fructose-bisphosphate aldolase 0.0284 0.9782 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0156 0.431 0.3992
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0196 0.6 0.6134
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0156 0.431 0.5346
Loa Loa (eye worm) hypothetical protein 0.0196 0.6 0.5776
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.053 0.0542
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0163 0.4605 0.4605
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0196 0.6 0.7735
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0196 0.6 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0068 0.053 0.053
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0163 0.4605 0.3073
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0284 0.9782 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0196 0.6 0.5
Echinococcus multilocularis solute carrier family 5 0.0156 0.431 0.5346
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Schistosoma mansoni inositol transporter 0.0156 0.431 0.431
Loa Loa (eye worm) hypothetical protein 0.0163 0.4605 0.4303
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0176 0.5137 0.6515
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0196 0.6 0.6134
Echinococcus granulosus eukaryotic initiation factor 4A 0.0196 0.6 0.5776
Echinococcus granulosus furin 0.0289 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0196 0.6 0.5776
Schistosoma mansoni inositol transporter 0.0156 0.431 0.431
Brugia malayi proprotein convertase 2 0.0182 0.5393 0.4084
Treponema pallidum fructose-bisphosphate aldolase 0.0284 0.9782 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0176 0.5137 0.4865
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0196 0.6 0.6134
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.053 0.0542
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Mycobacterium tuberculosis Conserved protein 0.0165 0.4675 0.4585
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0196 0.6 0.5
Schistosoma mansoni protein kinase 0.0122 0.2851 0.2851
Schistosoma mansoni inhibitor of apoptosis protein 0.0163 0.4605 0.4605
Echinococcus multilocularis neuroendocrine convertase 2 0.0182 0.5393 0.6877
Echinococcus granulosus sodium:myo inositol cotransporter 0.0156 0.431 0.3992
Echinococcus multilocularis inhibitor of apoptosis protein 0.0163 0.4605 0.5762
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0196 0.6 0.6
Loa Loa (eye worm) hypothetical protein 0.0113 0.2465 0.2043
Plasmodium vivax RNA helicase-1, putative 0.0196 0.6 0.5
Schistosoma mansoni hypothetical protein 0.0163 0.4605 0.4605
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.053 0.0542
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Schistosoma mansoni protein kinase 0.0122 0.2851 0.2851
Brugia malayi celfurPC protein 0.0233 0.7602 0.6921
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.4675 0.4585
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0176 0.5137 0.5251
Echinococcus granulosus neuroendocrine convertase 2 0.0182 0.5393 0.5135
Echinococcus multilocularis 0.0233 0.7602 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0289 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0196 0.6 0.6134
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0196 0.6 1
Echinococcus granulosus solute carrier family 5 0.0156 0.431 0.3992
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0163 0.4605 0.5762
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0196 0.6 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0196 0.6 0.6
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0196 0.6 0.2595
Schistosoma mansoni furin-1 (S08 family) 0.0126 0.2995 0.2995
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0284 0.9782 1
Loa Loa (eye worm) endoprotease bli-4 0.0289 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.053 0.0542
Plasmodium falciparum eukaryotic initiation factor 4A 0.0196 0.6 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0176 0.5137 0.5251
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.053 0.0542
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.053 0.0542

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 13 % Inhibition of MDR1 overexpressed in MDCK cells at 5 uM relative to LSN335984 ChEMBL. 18849167
Inhibition (binding) = 74 % Inhibition of MDR1 overexpressed in MDCK cells at 25 uM relative to LSN335984 ChEMBL. 18849167
Kb (binding) = 5.2 10^4/M Binding affinity to calf thymus DNA by spectrophotometric titration method ChEMBL. 17498962
Kb (binding) = 6.1 10^4/M Binding affinity to M13mp19 DNA by spectrophotometric titration method ChEMBL. 17498962
Kb (binding) = 1.7 10^5/M Binding affinity to calf thymus DNA by isothermal titration calorimetry ChEMBL. 17498962
Kb (binding) = 66 10^6/M Binding affinity to pUC19 DNA assessed as drug concentration to induce plasmid re-supercoiling by topoisomerase 1 DNA unwinding assay ChEMBL. 17498962
LogP = 0.6 Partition coefficient, log P of the compound by shake flask method ChEMBL. 17498962

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

2 literature references were collected for this gene.

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