Detailed information for compound 1558188

Basic information

Technical information
  • TDR Targets ID: 1558188
  • Name: N-(3-cyanothiophen-2-yl)-2-[(4-oxo-6-propyl-1 H-pyrimidin-2-yl)sulfanyl]acetamide
  • MW: 334.417 | Formula: C14H14N4O2S2
  • H donors: 2 H acceptors: 5 LogP: 3.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nc(SCC(=O)Nc2sccc2C#N)nc(c1)O
  • InChi: 1S/C14H14N4O2S2/c1-2-3-10-6-11(19)18-14(16-10)22-8-12(20)17-13-9(7-15)4-5-21-13/h4-6H,2-3,8H2,1H3,(H,17,20)(H,16,18,19)
  • InChiKey: OIGJJCXVACRQGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-cyano-2-thienyl)-2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
  • N-(3-cyano-2-thienyl)-2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)thio]acetamide
  • N-(3-cyano-2-thienyl)-2-[(4-keto-6-propyl-1H-pyrimidin-2-yl)thio]acetamide
  • N-(3-cyanothiophen-2-yl)-2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]ethanamide
  • T5511578
  • ZINC07654200

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
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
Brugia malayi RNA binding protein 0.0064 0.7931 0.7931
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.511 1
Plasmodium vivax DNA repair protein REV1, putative 0.0014 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.7931 0.7931
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Brugia malayi TAR-binding protein 0.0064 0.7931 0.7931
Trypanosoma brucei unspecified product 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.281 0.281
Echinococcus granulosus tar DNA binding protein 0.0064 0.7931 0.5768
Echinococcus multilocularis dna polymerase eta 0.0077 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.511 0.511
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.7931 0.7931
Giardia lamblia DINP protein human, muc B family 0.0047 0.511 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.7931 0.7931
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.511 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.489 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.7931 0.7931
Echinococcus granulosus dna polymerase eta 0.0077 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Plasmodium falciparum DNA repair protein REV1, putative 0.0014 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.281 0.281
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.7931 0.7931
Schistosoma mansoni tar DNA-binding protein 0.0064 0.7931 0.7931
Loa Loa (eye worm) RNA binding protein 0.0064 0.7931 0.7931
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.511 0.511
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.511 0.5
Leishmania major DNA polymerase eta, putative 0.0045 0.489 0.489
Loa Loa (eye worm) TAR-binding protein 0.0064 0.7931 0.7931
Trypanosoma brucei unspecified product 0.0032 0.281 0.281
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.511 0.511
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.511 1
Trypanosoma brucei unspecified product 0.0032 0.281 0.281
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.511 0.511
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.511 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.511 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0077 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.489 0.489
Leishmania major DNA polymerase kappa, putative 0.0047 0.511 0.511
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.511 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.281 0.281
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.511 0.511
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Leishmania major DNA polymerase eta, putative 0.0077 1 1
Echinococcus multilocularis tar DNA binding protein 0.0064 0.7931 0.5768
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.511 0.511
Schistosoma mansoni tar DNA-binding protein 0.0064 0.7931 0.7931
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.511 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.511 0.511
Schistosoma mansoni DNA polymerase eta 0.0077 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.511 0.511

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 41.3999 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.