Detailed information for compound 1591482

Basic information

Technical information
  • TDR Targets ID: 1591482
  • Name: 1,4-bis(2-thiocyanatoethynyl)benzene
  • MW: 240.304 | Formula: C12H4N2S2
  • H donors: 0 H acceptors: 2 LogP: 4.24 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CSC#Cc1ccc(cc1)C#CSC#N
  • InChi: 1S/C12H4N2S2/c13-9-15-7-5-11-1-2-12(4-3-11)6-8-16-10-14/h1-4H
  • InChiKey: VDOQRCDRHHOLPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • AIDS145232
  • NSC669699
  • 1,4-phenylenediethyne-2,1-diyl bis(thiocyanate)
  • InChI=1/C12H4N2S2/c13-9-15-7-5-11-1-2-12(4-3-11)6-8-16-10-14/h1-4
  • thiocyanic acid, 1,4-phenylenedi-2,1-ethynediyl ester
  • NCI60_024357
  • (4-((Cyanothio)ethynyl)phenyl)ethynyl thiocyanate
  • AIDS-145232

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
Loa Loa (eye worm) hypothetical protein 0.0071 0.3438 0.6089
Echinococcus granulosus transient receptor potential ion channel A 0.0109 0.5426 0.5408
Schistosoma mansoni hypothetical protein 0.0197 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0006 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0006 0.0074 0.0062
Echinococcus granulosus cpg binding protein 0.0035 0.1587 0.1554
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0362 0.0362
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0182 0.0144
Leishmania major basic transcription factor 3a, putative 0.0041 0.1866 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0362 0.1704
Loa Loa (eye worm) hypothetical protein 0.0006 0.0074 0.0062
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0362 0.1704
Trypanosoma cruzi transcription factor btf3, putative 0.0041 0.1866 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0706 0.3521
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.1927 0.1927
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.3042 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0706 0.1195
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0074 0.0074
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0362 0.0578
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0362 0.0324
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0362 0.0362
Entamoeba histolytica hypothetical protein 0.0042 0.1927 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0074 0.0062
Schistosoma mansoni nuclear receptor 0.0006 0.0039 0.0039
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0288 0.025
Plasmodium falciparum basic transcription factor 3b, putative 0.0041 0.1866 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0362 0.2229
Schistosoma mansoni nuclear receptor nhr-48 0.0006 0.0039 0.0039
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1866 1
Schistosoma mansoni hypothetical protein 0.0197 1 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0182 0.0144
Entamoeba histolytica hypothetical protein 0.0042 0.1927 1
Brugia malayi ecdysteroid receptor 0.0012 0.0362 0.1704
Loa Loa (eye worm) hypothetical protein 0.0042 0.1934 0.3395
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0362 0.0324
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0362 0.0362
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1866 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0074 0.0074
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0182 0.0144
Brugia malayi hypothetical protein 0.0006 0.0074 0.0182
Schistosoma mansoni transient receptor potential channel 0.0075 0.3634 0.3634
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0182 0.0182
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0706 0.0706
Echinococcus granulosus transient receptor potential gamma protein 0.0113 0.5622 0.5604
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0362 0.0324
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0362 0.0324
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0362 0.0324
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0706 0.067
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0706 0.5
Schistosoma mansoni transient receptor potential channel 0.0075 0.3634 0.3634
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0362 0.1704
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0362 0.0578
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0362 0.0362
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0362 0.0324
Entamoeba histolytica hypothetical protein 0.0042 0.1927 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0362 0.0324
Schistosoma mansoni cpg binding protein 0.0035 0.1587 0.1587
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0362 0.1704
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0362 0.1704
Echinococcus multilocularis transcription factor btf3 0.0041 0.1866 0.1834
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Plasmodium vivax basic transcription factor 3b, putative 0.0041 0.1866 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0362 0.0578
Echinococcus multilocularis short transient receptor potential channel 6 0.0075 0.3634 0.3609
Schistosoma mansoni cpg binding protein 0.0035 0.1587 0.1587
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0362 0.0362
Loa Loa (eye worm) ICD-1 protein 0.0041 0.1866 0.3272
Schistosoma mansoni transcription factor btf3 0.0041 0.1866 0.1866
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.1488 0.2595
Schistosoma mansoni transient receptor potential channel 0.0113 0.5622 0.5622
Loa Loa (eye worm) hypothetical protein 0.0006 0.0074 0.0062
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0362 0.0362
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0362 0.1704
Schistosoma mansoni zinc finger protein 0.0006 0.0039 0.0039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0362 0.0578
Brugia malayi steroid hormone receptor 0.0012 0.0362 0.1704
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0362 0.1704
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0074 0.0035
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0074 0.0035
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0362 0.1704
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0362 0.0578
Entamoeba histolytica hypothetical protein 0.0042 0.1927 1
Brugia malayi hypothetical protein 0.0006 0.0074 0.0182
Brugia malayi Transient-receptor-potential like protein 0.0042 0.1934 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0362 0.0578
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0362 0.0324
Echinococcus multilocularis transient receptor potential ion channel A 0.0109 0.5426 0.5408
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0362 0.0324
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0362 0.0578
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0006 0.0039 0.0039
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0074 0.0062
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0362 0.0324
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0362 0.2229
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Brugia malayi nuclear hormone receptor 0.0012 0.0362 0.1704
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0362 0.1704
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0362 0.0324
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0362 0.0324
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0039 0.0039
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0362 0.0324
Echinococcus granulosus TRP transient receptor potential channel 0.0042 0.1934 0.1903
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.3435 0.3435
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0362 0.0324
Loa Loa (eye worm) hypothetical protein 0.0038 0.1739 0.3044
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0362 0.0324
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0074 0.0182
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0362 0.1704
Echinococcus multilocularis transient receptor potential gamma protein 0.0113 0.5622 0.5604
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.1927 0.1895
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0706 0.067
Toxoplasma gondii NAC domain-containing protein 0.0041 0.1866 0.4963
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0362 0.1704
Echinococcus granulosus short transient receptor potential channel 6 0.0075 0.3634 0.3609
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0706 0.067
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0039 0.0039
Brugia malayi isocitrate dehydrogenase 0.0018 0.0706 0.3521
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1866 1
Brugia malayi nuclear receptor NHR-88 0.0012 0.0362 0.1704
Echinococcus multilocularis short transient receptor potential channel 6 0.0075 0.3634 0.3609
Brugia malayi CXXC zinc finger family protein 0.0033 0.1488 0.7645
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0362 0.1704
Trypanosoma cruzi transcription factor btf3, putative 0.0041 0.1866 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0362 0.0578
Schistosoma mansoni hypothetical protein 0.0042 0.1927 0.1927
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0281 0.1278
Echinococcus granulosus short transient receptor potential channel 6 0.0075 0.3634 0.3609
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Trypanosoma brucei transcription factor BTF3, putative 0.0041 0.1866 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0362 0.0324
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0362 0.1704
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0362 0.1704
Echinococcus granulosus transcription factor btf3 0.0041 0.1866 0.1834
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.1927 0.1895
Brugia malayi hypothetical protein 0.0042 0.1927 0.9961
Onchocerca volvulus 0.0033 0.1488 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0362 0.2229
Schistosoma mansoni coup transcription factor 0.0012 0.0362 0.0362
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0362 0.0362
Schistosoma mansoni cpg binding protein 0.0033 0.1488 0.1488
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0182 0.0144
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0362 0.0362
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0362 0.1704
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0362 0.0362
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0706 0.067
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0074 0.0182
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0362 0.0362
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0362 0.0324
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0706 0.067
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0362 0.0362
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0362 0.0324
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0288 0.025
Schistosoma mansoni nuclear receptor 0.0006 0.0039 0.0039
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0042 0.1934 0.1903
Brugia malayi nuclear receptor RXR 0.0006 0.0074 0.0182
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578
Loa Loa (eye worm) histone methyltransferase 0.001 0.0288 0.0446
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0706 0.067
Echinococcus multilocularis geminin 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0074 0.0062
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0362 0.1704
Loa Loa (eye worm) hypothetical protein 0.0113 0.5622 1
Brugia malayi beta-NAC-like protein 0.0041 0.1866 0.9638
Echinococcus multilocularis cpg binding protein 0.0035 0.1587 0.1554
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0362 0.0362
Schistosoma mansoni transient receptor potential channel 4 0.0113 0.5622 0.5622
Onchocerca volvulus 0.0012 0.0362 0.2229
Loa Loa (eye worm) hypothetical protein 0.0012 0.0362 0.0578

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.904 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.822 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.782 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.765 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.75 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.745 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.74 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.729 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.718 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.68 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.261 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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