Detailed information for compound 1426664

Basic information

Technical information
  • TDR Targets ID: 1426664
  • Name: Oprea1_033436
  • MW: 307.453 | Formula: C11H17NO3S3
  • H donors: 0 H acceptors: 3 LogP: 2.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)N(C)C
  • InChi: 1S/C11H17NO3S3/c1-7(2)18(14,15)9-6-8(10(13)12(3)4)17-11(9)16-5/h6-7H,1-5H3
  • InChiKey: YAJCCOVNONQEBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000860683
  • N2,N2-dimethyl-4-(isopropylsulfonyl)-5-(methylthio)thiophene-2-carboxamide
  • SMR000459467
  • ZINC00126131
  • IDI1_015015
  • Maybridge3_003628

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

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
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.042 0.129
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.042 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.042 0.129
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2343 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0665 0.1016
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.042 0.129
Echinococcus multilocularis dna polymerase eta 0.0023 0.042 0.1791
Brugia malayi N-terminal motif family protein 0.0177 0.4851 0.7405
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1559 0.238
Plasmodium falciparum ornithine aminotransferase 0.0051 0.1206 0.5815
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.042 0.1791
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2343 0.3577
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.1934 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.4851 0.7405
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.042 0.129
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0195 0.0834
Loa Loa (eye worm) pax transcription factor protein 2 0.0236 0.6551 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1559 0.6654
Echinococcus multilocularis Aminotransferase class III 0.0051 0.1206 0.5148
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1559 0.6654
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.1934 1
Mycobacterium tuberculosis Probable aminotransferase 0.0356 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0051 0.1206 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0051 0.1206 0.5148
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1559 0.6654
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.042 0.1791
Schistosoma mansoni hypothetical protein 0.0032 0.0665 0.284
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.042 0.129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2343 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0665 0.284
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.0729 0.3111
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1559 0.238
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.1934 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0211 0.0092
Giardia lamblia DINP protein human, muc B family 0.0023 0.042 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0195 0.0298
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0051 0.1206 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0195 0.101
Schistosoma mansoni hypothetical protein 0.0069 0.1729 0.738
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1559 0.238
Plasmodium vivax ornithine aminotransferase, putative 0.0051 0.1206 0.5815
Echinococcus multilocularis GPCR, family 2 0.0032 0.0665 0.284
Schistosoma mansoni hypothetical protein 0.0032 0.0665 0.284
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0356 1 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0051 0.1206 0.0821
Brugia malayi RNA binding protein 0.0063 0.1559 0.238
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0834
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.042 0.0229
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0356 1 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0051 0.1206 0.1031
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0356 1 1
Onchocerca volvulus 0.0236 0.6551 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.042 0.129
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.042 0.0229
Brugia malayi MH2 domain containing protein 0.0119 0.316 0.4824
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.042 0.0641
Trypanosoma brucei unspecified product 0.0016 0.0211 0.0092
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0051 0.1206 0.0821
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0665 0.284
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.1934 1
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1729 0.264
Loa Loa (eye worm) hypothetical protein 0.0023 0.042 0.0641
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1559 0.6654
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.0729 0.3111
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.316 0.4824
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.1934 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0051 0.1206 0.1031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2343 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0665 0.284
Brugia malayi hypothetical protein 0.0076 0.1934 0.2952
Brugia malayi isocitrate dehydrogenase 0.0016 0.0195 0.0298
Mycobacterium ulcerans hypothetical protein 0.0356 1 1
Trypanosoma brucei unspecified product 0.0016 0.0211 0.0092
Leishmania major DNA polymerase eta, putative 0.0023 0.042 0.129
Schistosoma mansoni hypothetical protein 0.0032 0.0665 0.284
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.042 0.129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0834
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0195 0.0834
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0195 0.0834
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.042 0.0641
Echinococcus multilocularis dna polymerase kappa 0.0023 0.042 0.1791
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.316 0.4824
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.042 0.0641
Echinococcus multilocularis ornithine aminotransferase 0.0051 0.1206 0.5148
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0665 0.1016
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.1934 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.042 0.1791
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.042 0.129
Brugia malayi TAR-binding protein 0.0063 0.1559 0.238
Trypanosoma brucei unspecified product 0.0023 0.042 0.129
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0834
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0051 0.1206 0.1031
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.2646 0.4039
Leishmania major hypothetical protein, conserved 0.0076 0.1934 1
Schistosoma mansoni hypothetical protein 0.0034 0.0729 0.3111
Loa Loa (eye worm) RNA binding protein 0.0063 0.1559 0.238
Echinococcus granulosus Aminotransferase class III 0.0051 0.1206 0.5148
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0195 0.101
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1559 0.6654
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2343 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.042 0.1791
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0195 0.0298
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.042 0.129
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0665 0.284
Mycobacterium ulcerans acetylornithine aminotransferase 0.0051 0.1206 0.0821
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2343 1
Schistosoma mansoni hypothetical protein 0.0032 0.0665 0.284
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0195 0.0834
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.042 0.129
Loa Loa (eye worm) hypothetical protein 0.0076 0.1934 0.2952
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.2646 0.4039
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0665 0.1016
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0051 0.1206 0.0821
Loa Loa (eye worm) hypothetical protein 0.0101 0.2646 0.4039
Echinococcus granulosus dna polymerase eta 0.0023 0.042 0.1791
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.1934 1
Echinococcus multilocularis ornithine aminotransferase 0.0051 0.1206 0.5148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2343 1
Echinococcus granulosus ornithine aminotransferase 0.0051 0.1206 0.5148
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0051 0.1206 0.0821
Mycobacterium ulcerans L-lysine aminotransferase 0.0051 0.1206 0.0821
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2343 0.3577
Loa Loa (eye worm) hypothetical protein 0.0032 0.0665 0.1016
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Echinococcus granulosus dna polymerase kappa 0.0023 0.042 0.1791
Echinococcus granulosus tar DNA binding protein 0.0063 0.1559 0.6654
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Brugia malayi hypothetical protein 0.0049 0.1159 0.177
Loa Loa (eye worm) hypothetical protein 0.0069 0.1729 0.264
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0051 0.1206 0.1031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2343 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.042 0.1791
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1559 0.6654
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.042 0.129
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0051 0.1206 0.6238
Echinococcus granulosus GPCR family 2 0.0032 0.0665 0.284
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0211 0.0092
Loa Loa (eye worm) hypothetical protein 0.0177 0.4851 0.7405
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0211 0.0092
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.2646 0.4039
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0051 0.1206 0.1841
Leishmania major DNA polymerase kappa, putative 0.0023 0.042 0.129
Brugia malayi Pax transcription factor protein 2 0.0236 0.6551 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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