Detailed information for compound 1611132

Basic information

Technical information
  • TDR Targets ID: 1611132
  • Name: 1-thiophen-2-yl-2,4-di(thiophen-3-yl)butane-1 ,4-dione
  • MW: 332.46 | Formula: C16H12O2S3
  • H donors: 0 H acceptors: 2 LogP: 3.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccsc1)CC(C(=O)c1cccs1)c1ccsc1
  • InChi: 1S/C16H12O2S3/c17-14(12-4-7-20-10-12)8-13(11-3-6-19-9-11)16(18)15-2-1-5-21-15/h1-7,9-10,13H,8H2
  • InChiKey: UJIZUKHHTVTWMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-thienyl)-2,4-bis(3-thienyl)butane-1,4-dione
  • 1-(2-Thienyl)-2,4-di(3-thienyl)-1,4-butanedione
  • AIDS-141669
  • AIDS141669
  • NSC657759
  • NCI60_020117

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 granulosus tumor protein p63 0.0692 0.1822 0.1828
Loa Loa (eye worm) hypothetical protein 0.0034 0.002 0.002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4327
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0039 0.0031 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0222 0.4963
Brugia malayi Temporarily assigned gene name protein 59 0.1083 0.2894 0.2894
Schistosoma mansoni hypothetical protein 0.1083 0.2894 0.2894
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Loa Loa (eye worm) hypothetical protein 0.0039 0.0031 0.0031
Schistosoma mansoni vam6/vps39 related 0.1083 0.2894 0.2894
Loa Loa (eye worm) hypothetical protein 0.3664 0.9964 1
Echinococcus granulosus serine protein kinase ATM 0.0035 0.002 0.002
Echinococcus multilocularis tumor protein p63 0.0692 0.1822 0.1924
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0035 0.002 0.002
Loa Loa (eye worm) phosphatidylinositol 3 0.0061 0.0094 0.0094
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0016 0.0016
Giardia lamblia GTOR 0.0183 0.0426 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0076 0.0134 0.0394
Schistosoma mansoni smad1 5 8 and 0.0033 0.0016 0.0016
Onchocerca volvulus 0.0101 0.0203 0.0702
Echinococcus granulosus protein kinase 0.2593 0.7031 0.7057
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1097 0.2931 0.3096
Schistosoma mansoni fkbp-rapamycin associated protein 0.0035 0.002 0.002
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0183 0.0426 0.1413
Echinococcus granulosus serine:threonine protein kinase mig 15 0.3664 0.9964 1
Brugia malayi MH1 domain containing protein 0.0033 0.0016 0.0016
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0035 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0034 0.002 0.002
Brugia malayi hypothetical protein 0.1083 0.2894 0.2894
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Trypanosoma cruzi target of rapamycin kinase 3 0.0145 0.0324 0.1058
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0183 0.0426 0.1413
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1083 0.2894 0.2894
Schistosoma mansoni protein kinase 0.1097 0.2931 0.2931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0049 0.006 0.0976
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.002 0.002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0094 0.1803
Schistosoma mansoni serine/threonine protein kinase 0.1097 0.2931 0.2931
Loa Loa (eye worm) transcription factor SMAD2 0.0482 0.1247 0.1251
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0183 0.0426 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0094 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0225 0.5037
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0145 0.0324 0.1058
Brugia malayi hypothetical protein 0.0144 0.032 0.032
Echinococcus granulosus Vam6:Vps39 protein 0.1083 0.2894 0.2905
Brugia malayi MH2 domain containing protein 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4316
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0144 0.032 0.032
Schistosoma mansoni Smad4 0.0033 0.0016 0.0016
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1097 0.2931 0.2941
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0063 0.0063
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0107 0.0107
Echinococcus multilocularis smad 0.0033 0.0016 0.0017
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.2593 0.7031 0.7057
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0183 0.0426 0.1413
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1083 0.2894 1
Schistosoma mansoni smad 0.0033 0.0016 0.0016
Brugia malayi MH2 domain containing protein 0.0033 0.0016 0.0016
Echinococcus granulosus tar DNA binding protein 0.0066 0.0107 0.0107
Entamoeba histolytica hypothetical protein 0.0144 0.032 0.7385
Schistosoma mansoni cellular tumor antigen P53 0.0101 0.0203 0.0203
Schistosoma mansoni smad1 5 8 and 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0094 0.1803
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0035 0.002 0.0021
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0324 0.7477
Echinococcus multilocularis microtubule associated protein 2 0.3482 0.9465 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0324 0.7477
Echinococcus granulosus Smad4 0.0033 0.0016 0.0016
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0183 0.0426 1
Schistosoma mansoni smad1 5 8 and 0.0033 0.0016 0.0016
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.1097 0.2931 0.2941
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.002 0.002
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0183 0.0426 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0107 0.0107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4327
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0061 0.0094 0.0255
Schistosoma mansoni transcription factor LCR-F1 0.0144 0.032 0.032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0225 0.5037
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1083 0.2894 0.2905
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1083 0.2894 1
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1083 0.2894 0.3058
Trichomonas vaginalis PIKK family atypical protein kinase 0.0156 0.0353 0.8197
Entamoeba histolytica hypothetical protein 0.0144 0.032 0.7385
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0324 0.7477
Brugia malayi Protein kinase domain containing protein 0.1097 0.2931 0.2931
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0144 0.032 0.0321
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4327
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0107 0.0107
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1083 0.2894 1
Schistosoma mansoni serine/threonine protein kinase 0.1097 0.2931 0.2931
Loa Loa (eye worm) hypothetical protein 0.0101 0.0203 0.0204
Schistosoma mansoni protein kinase 0.2593 0.7031 0.7031
Loa Loa (eye worm) hypothetical protein 0.1083 0.2894 0.2905
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0107 0.0107
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0324 0.7477
Brugia malayi TAR-binding protein 0.0066 0.0107 0.0107
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1097 0.2931 0.2941
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0145 0.0324 0.6934
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0016 0.0016
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0183 0.0426 0.0426
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0183 0.0426 0.1413
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0063 0.0063
Brugia malayi MH1 domain containing protein 0.0033 0.0016 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4327
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0061 0.0094 0.0255
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0094 0.1803
Echinococcus multilocularis 0.2593 0.7031 0.7429
Entamoeba histolytica hypothetical protein 0.0144 0.032 0.7385
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0086 0.0162 0.0494
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0225 0.5037
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0107 0.0107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.0261 0.594
Loa Loa (eye worm) Smad1 0.0033 0.0016 0.0016
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0016 0.0016
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0061 0.0094 0.0094
Trichomonas vaginalis PIKK family atypical protein kinase 0.0183 0.0426 1
Entamoeba histolytica hypothetical protein 0.0144 0.032 0.7385
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0016 0.0017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0094 0.1803
Echinococcus multilocularis Smad4 0.0033 0.0016 0.0017
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.1097 0.2931 0.3096
Schistosoma mansoni rap gtpase-activating protein 0.1083 0.2894 0.2894
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0324 0.7477
Brugia malayi RNA binding protein 0.0066 0.0107 0.0107
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0061 0.0094 0.0099
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0031 0.0266
Echinococcus granulosus smad 0.0033 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.005 0.0063 0.0063
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0061 0.0094 0.0094
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0183 0.0426 0.0426
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0107 0.0113
Brugia malayi Smad1 0.0033 0.0016 0.0016
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0061 0.0094 0.0255
Echinococcus granulosus microtubule associated protein 2 0.3482 0.9465 0.95
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0107 0.0107
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0183 0.0426 0.0428
Schistosoma mansoni microtubule-associated protein tau 0.3482 0.9465 0.9465
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4316
Loa Loa (eye worm) MH2 domain-containing protein 0.0482 0.1247 0.1251
Trichomonas vaginalis PIKK family atypical protein kinase 0.0099 0.0196 0.4316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Loa Loa (eye worm) hypothetical protein 0.0037 0.0028 0.0028
Loa Loa (eye worm) phosphatidylinositol 3 0.0183 0.0426 0.0428
Schistosoma mansoni protein kinase 0.3677 1 1
Loa Loa (eye worm) hypothetical protein 0.1083 0.2894 0.2905
Trichomonas vaginalis PIKK family atypical protein kinase 0.0119 0.0251 0.5673
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0016 0.0017
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0016 0.0016
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0144 0.032 0.0338
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0298 0.684
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0183 0.0426 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.002 0.002
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.1097 0.2931 0.2941
Brugia malayi MH2 domain containing protein 0.0482 0.1247 0.1247
Loa Loa (eye worm) RNA binding protein 0.0066 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.1083 0.2894 0.2905
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1083 0.2894 0.2894
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0107 0.0107
Onchocerca volvulus 0.1083 0.2894 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0183 0.0426 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0222 0.4963
Toxoplasma gondii target of rapamycin (TOR), putative 0.0136 0.0298 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1097 0.2931 0.3096
Trichomonas vaginalis PIKK family atypical protein kinase 0.0183 0.0426 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0107 0.0107
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0063 0.0063
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0061 0.0094 0.0255
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0061 0.0094 0.0094
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0183 0.0426 0.045
Echinococcus multilocularis serine protein kinase ATM 0.0035 0.002 0.0021

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5 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) -4.794 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) -4.561 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) -4.534 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) -4.503 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) -4.397 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) -4.349 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) -4.284 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) -4.276 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) -4.235 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) -4.105 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

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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