Detailed information for compound 502164

Basic information

Technical information
  • TDR Targets ID: 502164
  • Name: 4-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4 -thiadiazol-2-yl]sulfanylmethyl]benzoic acid
  • MW: 404.526 | Formula: C18H16N2O3S3
  • H donors: 1 H acceptors: 4 LogP: 4.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CSc1nnc(s1)SCc1ccc(cc1)C(=O)O
  • InChi: 1S/C18H16N2O3S3/c1-23-15-8-4-13(5-9-15)11-25-18-20-19-17(26-18)24-10-12-2-6-14(7-3-12)16(21)22/h2-9H,10-11H2,1H3,(H,21,22)
  • InChiKey: ICTOSNZJZZMDOZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[[[5-[(4-methoxyphenyl)methylthio]-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid
  • 4-[[[5-(p-anisylthio)-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid
  • 4-[[[5-[(4-methoxybenzyl)thio]-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid
  • TimTec1_003153
  • ST041182

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens free fatty acid receptor 1 Starlite/ChEMBL References

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 granulosus NAD dependent deacetylase sirtuin 7 0.0032 0.0689 0.0689
Echinococcus multilocularis chromatin regulatory protein sir2 0.0218 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0032 0.0689 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0032 0.0689 0.0689
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0032 0.0689 0.0689
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0032 0.0689 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0218 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0032 0.0689 0.0689
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0218 1 1
Schistosoma mansoni amidase 0.01 0.4076 0.4076
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0032 0.0689 0.0689
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0032 0.0689 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0032 0.0689 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0032 0.0689 0.0689
Plasmodium vivax NAD-dependent deacetylase, putative 0.0032 0.0689 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Schistosoma mansoni fatty-acid amide hydrolase 0.01 0.4076 0.4076
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0218 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0689 0.0689
Schistosoma mansoni chromatin regulatory protein sir2 0.0032 0.0689 0.0689
Giardia lamblia Sirtuin type 2 0.0032 0.0689 0.0689
Schistosoma mansoni chromatin regulatory protein sir2 0.0218 1 1
Loa Loa (eye worm) transcriptional regulator 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Giardia lamblia Hypothetical protein 0.0218 1 1
Loa Loa (eye worm) sirtuin 4 0.0032 0.0689 0.0689
Schistosoma mansoni chromatin regulatory protein sir2 0.0032 0.0689 0.0689
Echinococcus multilocularis geminin 0.0166 0.7386 0.7386
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0218 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0218 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.01 0.4076 0.4076
Loa Loa (eye worm) hypothetical protein 0.01 0.4076 0.4076
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0032 0.0689 0.0689
Toxoplasma gondii histone deacetylase SIR2 0.0032 0.0689 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0032 0.0689 0.0689
Schistosoma mansoni chromatin regulatory protein sir2 0.0218 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0032 0.0689 0.0689
Mycobacterium ulcerans Sir2-like regulatory protein 0.0032 0.0689 1
Leishmania major sir2-family protein-like protein 0.0032 0.0689 0.0689
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0218 1 1
Echinococcus granulosus geminin 0.0166 0.7386 0.7386
Echinococcus granulosus fatty acid amide hydrolase 1 0.01 0.4076 0.4076
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Schistosoma mansoni hypothetical protein 0.0166 0.7386 0.7386
Schistosoma mansoni chromatin regulatory protein sir2 0.0032 0.0689 0.0689
Schistosoma mansoni hypothetical protein 0.0166 0.7386 0.7386
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0218 1 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0032 0.0689 0.0689
Entamoeba histolytica hypothetical protein, conserved 0.0032 0.0689 0.0689
Loa Loa (eye worm) transcriptional regulator 0.0032 0.0689 0.0689
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0032 0.0689 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Brugia malayi amidase 0.01 0.4076 0.4076
Schistosoma mansoni chromatin regulatory protein sir2 0.0218 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0218 1 1
Loa Loa (eye worm) transcriptional regulator 0.0218 1 1
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0689 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.01 0.4076 0.4076
Giardia lamblia Transcriptional regulator, Sir2 family 0.0032 0.0689 0.0689
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0218 1 1
Trypanosoma brucei SIR2-like protein 4, putative 0.0032 0.0689 0.0689
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0032 0.0689 0.0689
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0032 0.0689 0.0689
Echinococcus multilocularis fatty acid amide hydrolase 1 0.01 0.4076 0.4076
Echinococcus granulosus chromatin regulatory protein sir2 0.0218 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0032 0.0689 0.0689
Leishmania major silent information regulator 2, putative 0.0218 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0032 0.0689 0.0689
Brugia malayi transcriptional regulator, Sir2 family protein 0.0032 0.0689 0.0689
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0032 0.0689 0.0689

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 40 % Activity at FFAR1 (unknown origin) expressed in HEK-EM293 cells assessed as calcium influx relative to GW9508 by FLIPR assay ChEMBL. 18193825
Activity (binding) = 40 % Activity at FFAR1 (unknown origin) expressed in HEK-EM293 cells assessed as calcium influx relative to GW9508 by FLIPR assay ChEMBL. 18193825
EC50 (functional) = 15.1 uM Agonist activity at FFAR1 (unknown origin) expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay ChEMBL. 18193825
EC50 (functional) = 15.1 uM Agonist activity at FFAR1 (unknown origin) expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay ChEMBL. 18193825

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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