Detailed information for compound 1603788

Basic information

Technical information
  • TDR Targets ID: 1603788
  • Name: (E)-1,3-di(thiophen-3-yl)prop-2-en-1-one
  • MW: 220.311 | Formula: C11H8OS2
  • H donors: 0 H acceptors: 1 LogP: 3.05 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cscc1)/C=C/c1cscc1
  • InChi: 1S/C11H8OS2/c12-11(10-4-6-14-8-10)2-1-9-3-5-13-7-9/h1-8H/b2-1+
  • InChiKey: AVXNUVHHGJELRS-OWOJBTEDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,3-di(thiophen-3-yl)prop-2-en-1-one
  • (E)-1,3-bis(3-thienyl)prop-2-en-1-one
  • 1,3-bis(3-thienyl)prop-2-en-1-one
  • 1,3-Di(3-thienyl)-2-propen-1-one
  • AIDS-141667
  • ZINC04276670
  • NSC657757
  • AIDS141667
  • NCI60_020115

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
Entamoeba histolytica hypothetical protein 0.042 0.345 0.345
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0517 0.0517
Echinococcus multilocularis expressed protein 0.0035 0.0257 0.0257
Onchocerca volvulus 0.003 0.0216 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0024 0.0024
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0494 0.0494
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0034 0.025 0.5063
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0034 0.025 0.025
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1211 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.013 0.013
Wolbachia endosymbiont of Brugia malayi dUTPase 0.1211 1 1
Brugia malayi RNA binding protein 0.0066 0.0517 0.0517
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.013 0.5209
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0517 0.0517
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.042 0.345 1
Brugia malayi CXXC zinc finger family protein 0.003 0.0216 0.0216
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0029 0.0029
Echinococcus multilocularis dnaJ subfamily B 0.0428 0.3517 0.3517
Entamoeba histolytica hypothetical protein 0.1211 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0029 0.0029
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0439 0.0439
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0494 0.1096
Echinococcus granulosus dnaJ subfamily B 0.0428 0.3517 0.3517
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.013 0.013
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0024 0.0024
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0024 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Schistosoma mansoni cpg binding protein 0.003 0.0216 0.0216
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.042 0.345 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1211 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0011 0.0055 0.2207
Entamoeba histolytica hypothetical protein 0.0791 0.6517 0.6517
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0517 0.0517
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0517 0.0517
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0517 0.0517
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.013 0.5209
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1211 1 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.042 0.345 1
Echinococcus granulosus microtubule associated protein 2 0.0723 0.5956 0.5956
Schistosoma mansoni cpg binding protein 0.0032 0.023 0.023
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0494 1
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.042 0.345 1
Loa Loa (eye worm) dUTP diphosphatase 0.1211 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.013 0.013
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0034 0.025 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0517 0.0517
Loa Loa (eye worm) RNA binding protein 0.0066 0.0517 0.0517
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0003 0.0003
Schistosoma mansoni cpg binding protein 0.0032 0.023 0.023
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0034 0.025 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1211 1 1
Toxoplasma gondii exonuclease III APE 0.002 0.013 0.013
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.013 0.013
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0043 0.0043
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.013 1
Toxoplasma gondii PPIC-type PPIASE domain-containing protein 0.0011 0.0055 0.0055
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.013 0.0075
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0034 0.025 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0029 0.0029
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1211 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0024 0.0024
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1211 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0011 0.0055 0.1117
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0494 0.0494
Echinococcus granulosus dUTP pyrophosphatase 0.1211 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1211 1 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0035 0.0257 0.0257
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1211 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0494 0.1096
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0494 0.1432
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0024 0.0024
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.042 0.345 0.345
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.1211 1 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0035 0.0257 0.0257
Echinococcus multilocularis cpg binding protein 0.0032 0.023 0.023
Echinococcus granulosus tar DNA binding protein 0.0066 0.0517 0.0517
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1211 1 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0044 0.0044
Trichomonas vaginalis ap endonuclease, putative 0.002 0.013 0.013
Schistosoma mansoni microtubule-associated protein tau 0.0723 0.5956 0.5956
Trichomonas vaginalis rotamase, putative 0.0034 0.025 0.025
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.013 0.013
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.013 0.013
Wolbachia endosymbiont of Brugia malayi deoxycytidine triphosphate deaminase 0.042 0.345 0.3414
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.013 0.013
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0024 0.0024
Schistosoma mansoni ap endonuclease 0.002 0.013 0.013
Entamoeba histolytica hypothetical protein 0.1211 1 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0029 0.0029
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.013 0.2637
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.013 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0011 0.0055 0.2207
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0024 0.0024
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.013 0.0378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0494 0.1096
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0494 0.0494
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.013 0.5209
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.042 0.345 0.345
Trichomonas vaginalis ap endonuclease, putative 0.002 0.013 0.013
Echinococcus granulosus expressed protein 0.0035 0.0257 0.0257
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0517 0.0517
Echinococcus granulosus cpg binding protein 0.0032 0.023 0.023
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0517 0.0517
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Entamoeba histolytica hypothetical protein 0.0791 0.6517 0.6517
Trichomonas vaginalis helicase, putative 0.0007 0.0024 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.0496 0.0496
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1211 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1211 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0011 0.0055 0.2207
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1211 1 1
Schistosoma mansoni ap endonuclease 0.002 0.013 0.013
Toxoplasma gondii peptidylprolyl isomerase 0.0034 0.025 0.025
Trichomonas vaginalis rotamase, putative 0.0035 0.0257 0.0257
Schistosoma mansoni rotamase 0.0035 0.0257 0.0257
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0494 0.0494
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0517 0.0517
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0257 0.0257
Echinococcus multilocularis dUTP pyrophosphatase 0.1211 1 1
Schistosoma mansoni hypothetical protein 0.0428 0.3517 0.3517
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0494 0.0494
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0024 0.0024
Brugia malayi TAR-binding protein 0.0066 0.0517 0.0517
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0024 0.0024
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0216 0.0216
Echinococcus multilocularis microtubule associated protein 2 0.0723 0.5956 0.5956

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.813 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) -4.77 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
GI50 (functional) -4.756 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) -4.716 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) -4.711 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) -4.69 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) -4.666 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) -4.635 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) -4.578 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 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

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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