Detailed information for compound 1811839

Basic information

Technical information
  • TDR Targets ID: 1811839
  • Name: 1-isothiocyanatoethylbenzene
  • MW: 163.239 | Formula: C9H9NS
  • H donors: 0 H acceptors: 0 LogP: 3.66 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccccc1)N=C=S
  • InChi: 1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
  • InChiKey: QQCJPTVZIZVKEZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 24277-44-9
  • 32393-32-1
  • 4478-92-6
  • 24277-43-8
  • DL-alpha-Methylbenzyl isothiocyanate
  • L-alpha-Methylbenzyl isothiocyanate
  • 1-Phenylethyl isothiocyanate
  • Benzene, (1-isothiocyanatoethyl)- (9CI)
  • ISOTHIOCYANIC ACID, (alpha-METHYLBENZYL) ESTER
  • NSC 221236
  • alpha-Methylbenzyl isothiocyanate
  • D-alpha-Methylbenzyl isothiocyanate
  • D-.alpha.-Methylbenzyl isothiocyanate
  • DL-.alpha.-Methylbenzyl isothiocyanate
  • .alpha.-Methylbenzyl isothiocyanate
  • Benzene, (1-isothiocyanatoethyl)-
  • Isothiocyanic acid, (.alpha.-methylbenzyl) ester
  • NSC221236
  • WLN: SCNY1&R
  • L-.alpha.-Methylbenzyl isothiocyanate
  • ST5330647
  • (1-Isothiocyanatoethyl)benzene

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens macrophage migration inhibitory factor (glycosylation-inhibiting factor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania infantum macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania mexicana macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania donovani macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania infantum macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Giardia lamblia Macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium vivax macrophage migration inhibitory factor, putative Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania mexicana macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium yoelii hypothetical protein Get druggable targets OG5_129767 All targets in OG5_129767
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative Get druggable targets OG5_129767 All targets in OG5_129767
Toxoplasma gondii macrophage migration inhibitory factor, putative Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania donovani macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania major macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium knowlesi macrophage migration inhibitory factor, putative Get druggable targets OG5_129767 All targets in OG5_129767
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129767 All targets in OG5_129767
Brugia malayi Bm-MIF-1, identical Get druggable targets OG5_129767 All targets in OG5_129767
Neospora caninum Macrophage migration inhibitory factor, related Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania major macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Entamoeba histolytica macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Loa Loa (eye worm) macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium berghei macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium falciparum macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767

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 guanine nucleotide binding protein Gs subunit 0.0045 0.0189 0.0189
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Brugia malayi Trypsin-like protease protein 5 0.0154 0.1795 0.5751
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0205 0.2531 0.8109
Loa Loa (eye worm) hypothetical protein 0.01 0.1003 0.3214
Echinococcus multilocularis survival motor neuron protein 1 0.0245 0.3121 0.3121
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1346 0.4312
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0189 0.0189
Schistosoma mansoni microtubule-associated protein tau 0.0715 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1346 0.4312
Leishmania major macrophage migration inhibitory factor-like protein 0.0205 0.2531 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Schistosoma mansoni hypothetical protein 0.0154 0.1795 0.1795
Echinococcus multilocularis glycoprotein Antigen 5 0.0154 0.1795 0.1795
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Brugia malayi Trypsin family protein 0.0154 0.1795 0.5751
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0189 0.0189
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Echinococcus multilocularis microtubule associated protein 2 0.0715 1 1
Onchocerca volvulus 0.0154 0.1795 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0189 0.0604
Schistosoma mansoni hypothetical protein 0.0165 0.1955 0.1955
Echinococcus multilocularis transmembrane protease serine 3 0.0154 0.1795 0.1795
Echinococcus granulosus enteropeptidase 0.0154 0.1795 0.1795
Plasmodium falciparum macrophage migration inhibitory factor 0.0205 0.2531 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0189 0.0189
Loa Loa (eye worm) trypsin family protein 0.0154 0.1795 0.5751
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.1003 0.3214
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0087 0.0814 0.2606
Brugia malayi hypothetical protein 0.0154 0.1795 0.5751
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Echinococcus multilocularis enteropeptidase 0.0154 0.1795 0.1795
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0154 0.1795 0.1795
Leishmania major macrophage migration inhibitory factor-like protein 0.0205 0.2531 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0087 0.0814 0.2606
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0154 0.1795 0.1795
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0154 0.1795 0.1795
Loa Loa (eye worm) hypothetical protein 0.0069 0.0539 0.1726
Schistosoma mansoni hypothetical protein 0.0069 0.0539 0.0539
Echinococcus granulosus Mastin 0.0154 0.1795 0.1795
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.1003 0.3214
Brugia malayi MH2 domain containing protein 0.0124 0.1346 0.4312
Onchocerca volvulus 0.0154 0.1795 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Schistosoma mansoni survival motor neuron protein 0.005 0.0267 0.0267
Mycobacterium ulcerans hypothetical protein 0.0154 0.1795 0.5
Echinococcus multilocularis geminin 0.0165 0.1955 0.1955
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0539 0.1726
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Echinococcus granulosus geminin 0.0165 0.1955 0.1955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0189 0.0189
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.1003 0.3214
Echinococcus granulosus glycoprotein Antigen 5 0.0154 0.1795 0.1795
Echinococcus multilocularis Mastin 0.0154 0.1795 0.1795
Brugia malayi hypothetical protein 0.0245 0.3121 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0154 0.1795 0.5751
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Brugia malayi Trypsin family protein 0.0154 0.1795 0.5751
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0205 0.2531 0.5
Giardia lamblia Macrophage migration inhibitory factor 0.0205 0.2531 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Brugia malayi Bm-MIF-1, identical 0.0205 0.2531 0.8109
Brugia malayi Trypsin family protein 0.0154 0.1795 0.5751
Schistosoma mansoni hypothetical protein 0.0154 0.1795 0.1795
Loa Loa (eye worm) hypothetical protein 0.0245 0.3121 1
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0205 0.2531 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Schistosoma mansoni hypothetical protein 0.005 0.0267 0.0267
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0205 0.2531 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.1955 0.1955
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Echinococcus granulosus survival motor neuron protein 1 0.0245 0.3121 0.3121
Trichomonas vaginalis conserved hypothetical protein 0.0205 0.2531 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0154 0.1795 0.1795
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0189 0.0604
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0205 0.2531 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Echinococcus granulosus transmembrane protease serine 3 0.0154 0.1795 0.1795
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0267 0.0856
Schistosoma mansoni cercarial elastase (S01 family) 0.0154 0.1795 0.1795
Brugia malayi Trypsin family protein 0.0154 0.1795 0.5751
Onchocerca volvulus 0.0154 0.1795 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0154 0.1795 0.1795
Loa Loa (eye worm) hypothetical protein 0.0154 0.1795 0.5751
Onchocerca volvulus 0.0154 0.1795 1
Onchocerca volvulus 0.0154 0.1795 1
Onchocerca volvulus 0.0154 0.1795 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibition of human recombinant macrophage migration inhibitory factor tautomerase activity expressed in Escherichia coli DH5alpha using L-dopachrome methyl ester as substrate incubated for 5 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis ChEMBL. 25743213
IC50 (binding) = 2.8 uM Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis ChEMBL. 25743213

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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