Detailed information for compound 264499

Basic information

Technical information
  • TDR Targets ID: 264499
  • Name: 119184-12-2 (CONJUGATE DIACID)
  • MW: 474.709 | Formula: C22H30N6S3
  • H donors: 0 H acceptors: 4 LogP: 4.05 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCSc1ncc(c(n1)c1ccc(s1)c1nc(SCCN(C)C)ncc1C)C)C
  • InChi: 1S/C22H30N6S3/c1-15-13-23-21(29-11-9-27(3)4)25-19(15)17-7-8-18(31-17)20-16(2)14-24-22(26-20)30-12-10-28(5)6/h7-8,13-14H,9-12H2,1-6H3
  • InChiKey: IVXSFLLHQDZPEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 131407-82-4
  • 2,5(5-MePyr-SEtNMe2)Thiophene
  • 2,5-Bis[2-[[2-dimethylaminoethyl]thio]-5-methylpyrimidin-4-yl]thiophene
  • 2-[4-[5-[2-(2-dimethylaminoethylsulfanyl)-5-methylpyrimidin-4-yl]thiophen-2-yl]-5-methylpyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine
  • 2-[4-[5-[2-(2-dimethylaminoethylsulfanyl)-5-methyl-pyrimidin-4-yl]-2-thienyl]-5-methyl-pyrimidin-2-yl]sulfanyl-N,N-dimethyl-ethanamine
  • 2-[4-[5-[2-(2-dimethylaminoethylsulfanyl)-5-methyl-pyrimidin-4-yl]thiophen-2-yl]-5-methyl-pyrimidin-2-yl]sulfanyl-N,N-dimethyl-ethanamine
  • 2-[[4-[5-[2-(2-dimethylaminoethylthio)-5-methyl-4-pyrimidinyl]-2-thienyl]-5-methyl-2-pyrimidinyl]thio]-N,N-dimethylethanamine
  • 2-[[4-[5-[2-(2-dimethylaminoethylthio)-5-methyl-pyrimidin-4-yl]-2-thienyl]-5-methyl-pyrimidin-2-yl]thio]ethyl-dimethyl-amine
  • AIDS-001956
  • AIDS001956
  • Ethanamine, 2,2'-[2,5-thiophenediylbis[(5-methyl-4,2-pyrimidinediyl)thio]]bis[N,N-dimethyl-
  • NSC619008

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0396 0.0987
Mycobacterium leprae conserved hypothetical protein 0.0141 0.1277 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0714 0.7828 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0207 0.0202
Schistosoma mansoni smad1 5 8 and 0.0034 0.0046 0.0059
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0034 0.0046 0.0059
Echinococcus granulosus microtubule associated protein 2 0.0714 0.7828 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0207 0.0202
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0396 0.0987
Echinococcus granulosus tumor protein p63 0.0331 0.3442 0.4397
Onchocerca volvulus 0.0054 0.0278 0.0997
Brugia malayi MH2 domain containing protein 0.0034 0.0046 0.0074
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0141 0.1277 0.2033
Echinococcus multilocularis mothers against decapentaplegic 5 0.0034 0.0046 0.0059
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0081 0.0586 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.1277 1
Echinococcus multilocularis smad 0.0034 0.0046 0.0059
Loa Loa (eye worm) RNA binding protein 0.0579 0.6282 1
Echinococcus granulosus tar DNA binding protein 0.0579 0.6282 0.8025
Onchocerca volvulus 0.0141 0.1277 0.4925
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0586 0.1774
Brugia malayi hypothetical protein 0.0266 0.2698 0.4295
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0223 0.2214 0.3525
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0278 0.0443
Schistosoma mansoni tar DNA-binding protein 0.0579 0.6282 0.8025
Loa Loa (eye worm) hypothetical protein 0.0141 0.1277 0.2033
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0025 0.0032
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0141 0.1277 0.1631
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0025 0.0032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0396 0.0987
Loa Loa (eye worm) MH1 domain-containing protein 0.0034 0.0046 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Echinococcus granulosus TGF beta signal transducer SmadC 0.0034 0.0046 0.0059
Echinococcus multilocularis tumor protein p63 0.0331 0.3442 0.4397
Echinococcus granulosus survival motor neuron protein 1 0.0266 0.2698 0.3447
Loa Loa (eye worm) Smad1 0.0034 0.0046 0.0074
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0081 0.0586 0.4396
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0065 0.0397 0.2864
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Echinococcus multilocularis microtubule associated protein 2 0.0714 0.7828 1
Mycobacterium leprae Probable lipase LipE 0.0141 0.1277 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0212 0.0271
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0081 0.0586 0.2147
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0081 0.0586 0.2147
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.028 0.0507
Brugia malayi MH2 domain containing protein 0.0498 0.5356 0.8526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0586 0.1774
Leishmania major hypothetical protein, conserved 0.0141 0.1277 1
Echinococcus granulosus smad 0.0034 0.0046 0.0059
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0025 0.0032
Loa Loa (eye worm) hypothetical protein 0.0094 0.0739 0.1176
Loa Loa (eye worm) MH2 domain-containing protein 0.0498 0.5356 0.8526
Brugia malayi RNA recognition motif domain containing protein 0.0579 0.6282 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1277 0.2033
Brugia malayi beta-lactamase 0.0141 0.1277 0.2033
Brugia malayi MH1 domain containing protein 0.0034 0.0046 0.0074
Mycobacterium ulcerans beta-lactamase 0.0141 0.1277 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0053 0.026 0.0424
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0094 0.0739 0.1176
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0396 0.0987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0212 0.0225
Loa Loa (eye worm) hypothetical protein 0.0141 0.1277 0.2033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0212 0.0225
Mycobacterium ulcerans lipase LipD 0.0141 0.1277 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0081 0.0586 0.5
Echinococcus multilocularis tar DNA binding protein 0.0579 0.6282 0.8025
Onchocerca volvulus 0.0048 0.0212 0.0736
Loa Loa (eye worm) TAR-binding protein 0.0579 0.6282 1
Trichomonas vaginalis D-aminoacylase, putative 0.0141 0.1277 0.4644
Trichomonas vaginalis PIKK family atypical protein kinase 0.0064 0.0396 0.0987
Loa Loa (eye worm) hypothetical protein 0.0032 0.0025 0.0039
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0141 0.1277 0.1631
Echinococcus multilocularis beta LACTamase domain containing family member 0.0141 0.1277 0.1631
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0081 0.0586 0.0748
Schistosoma mansoni smad1 5 8 and 0.0034 0.0046 0.0059
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0025 0.0032
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0011 0.0014
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0081 0.0586 0.4396
Echinococcus granulosus Smad4 0.0034 0.0046 0.0059
Brugia malayi TAR-binding protein 0.0579 0.6282 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0397 0.0631
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0141 0.1277 0.2033
Echinococcus granulosus beta LACTamase domain containing family member 0.0141 0.1277 0.1631
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0159 0.0003
Brugia malayi MH2 domain containing protein 0.0034 0.0046 0.0074
Schistosoma mansoni survival motor neuron protein 0.0054 0.0278 0.0355
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0034 0.0046 0.0059
Schistosoma mansoni hypothetical protein 0.0065 0.0397 0.0507
Loa Loa (eye worm) hypothetical protein 0.0141 0.1277 0.2033
Schistosoma mansoni hypothetical protein 0.0054 0.0278 0.0355
Loa Loa (eye worm) hypothetical protein 0.0048 0.0212 0.0337
Schistosoma mansoni tar DNA-binding protein 0.0579 0.6282 0.8025
Schistosoma mansoni smad 0.0034 0.0046 0.0059
Mycobacterium ulcerans hypothetical protein 0.0141 0.1277 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0081 0.0586 0.0748
Schistosoma mansoni Smad4 0.0034 0.0046 0.0059
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0081 0.0586 0.2147
Trypanosoma brucei hypothetical protein, conserved 0.0141 0.1277 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Loa Loa (eye worm) transcription factor SMAD2 0.0498 0.5356 0.8526
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Toxoplasma gondii ABC1 family protein 0.0141 0.1277 1
Trichomonas vaginalis set domain proteins, putative 0.0254 0.2567 1
Echinococcus multilocularis Smad4 0.0034 0.0046 0.0059
Loa Loa (eye worm) hypothetical protein 0.0141 0.1277 0.2033
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0579 0.6282 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0069 0.045 0.1211
Trichomonas vaginalis D-aminoacylase, putative 0.0141 0.1277 0.4644
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0141 0.1277 0.5
Onchocerca volvulus 0.0254 0.2567 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0094 0.0739 0.1176
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0159 0.0003
Trichomonas vaginalis penicillin-binding protein, putative 0.0141 0.1277 0.4644
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0081 0.0586 0.0748
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0038 0.0097 0.0433
Echinococcus multilocularis survival motor neuron protein 1 0.0266 0.2698 0.3447
Onchocerca volvulus 0.0141 0.1277 0.4925
Loa Loa (eye worm) phosphatidylinositol 3 0.0081 0.0586 0.0932
Brugia malayi RNA binding protein 0.0579 0.6282 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0025 0.0039
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0025 0.0032
Schistosoma mansoni tar DNA-binding protein 0.0579 0.6282 0.8025
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0586 0.1774
Giardia lamblia GTOR 0.0081 0.0586 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0094 0.0739 0.1176
Loa Loa (eye worm) hypothetical protein 0.0141 0.1277 0.2033
Mycobacterium ulcerans esterase/lipase LipP 0.0141 0.1277 0.5
Brugia malayi MH1 domain containing protein 0.0034 0.0046 0.0074
Brugia malayi beta-lactamase family protein 0.0141 0.1277 0.2033
Brugia malayi beta-lactamase family protein 0.0141 0.1277 0.2033
Brugia malayi Smad1 0.0034 0.0046 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Schistosoma mansoni tar DNA-binding protein 0.0579 0.6282 0.8025
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0025 0.0032
Onchocerca volvulus 0.0141 0.1277 0.4925
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Trichomonas vaginalis D-aminoacylase, putative 0.0141 0.1277 0.4644
Plasmodium vivax hypothetical protein, conserved 0.0141 0.1277 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.006 0.0348 0.2581
Loa Loa (eye worm) hypothetical protein 0.0266 0.2698 0.4295
Brugia malayi latrophilin 2 splice variant baaae 0.0065 0.0397 0.0631
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0025 0.0032
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0081 0.0586 0.0932
Trypanosoma cruzi hypothetical protein, conserved 0.0141 0.1277 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0159 0.0003
Brugia malayi Pre-SET motif family protein 0.0223 0.2214 0.3525
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0348 0.0788
Trichomonas vaginalis penicillin-binding protein, putative 0.0141 0.1277 0.4644
Loa Loa (eye worm) beta-lactamase 0.0141 0.1277 0.2033
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0081 0.0586 0.2147
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0159 0.0003
Schistosoma mansoni smad1 5 8 and 0.0034 0.0046 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0579 0.6282 0.8025
Echinococcus granulosus mothers against decapentaplegic 5 0.0034 0.0046 0.0059
Trichomonas vaginalis esterase, putative 0.0141 0.1277 0.4644
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0212 0.0225
Loa Loa (eye worm) MH2 domain-containing protein 0.0034 0.0046 0.0074

Activities

Activity type Activity value Assay description Source Reference
K (binding) > 5 M-1 Binding affinity for DNA at pH 7 ChEMBL. 1704921

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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