Detailed information for compound 1747003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.415 | Formula: C17H19N3O5S
  • H donors: 1 H acceptors: 5 LogP: 0.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C(\COC(=O)C1Cc2ccccc2CN1S(=O)(=O)C)/O)/C(=N)C
  • InChi: 1S/C17H19N3O5S/c1-11(19)14(8-18)16(21)10-25-17(22)15-7-12-5-3-4-6-13(12)9-20(15)26(2,23)24/h3-6,15,19,21H,7,9-10H2,1-2H3/b16-14-,19-11?
  • InChiKey: JQHOTAKJQTZBSO-MOUKLLFJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana 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 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
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 congolense 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
Echinococcus multilocularis dna polymerase eta 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
Cryptosporidium parvum DinB/family X-type DNA polymerase 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
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei 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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, 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
Leishmania major DNA polymerase eta, putative 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 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
Leishmania braziliensis DNA polymerase eta, 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

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 multilocularis dna polymerase eta 0.0054 0.4136 0.4136
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0085 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.4136 0.4136
Echinococcus multilocularis Tolloid protein 1 0.0085 1 1
Brugia malayi Fibulin-1 precursor 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Echinococcus granulosus Tolloid protein 1 0.0085 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.4136 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Giardia lamblia High cysteine protein 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.4136 0.4136
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0085 1 1
Echinococcus granulosus dna polymerase eta 0.0054 0.4136 0.4136
Echinococcus multilocularis laminin 0.0085 1 1
Schistosoma mansoni egf-like domain protein 0.0085 1 1
Echinococcus granulosus laminin 0.0085 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.4136 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.1073 0.1073
Schistosoma mansoni DNA polymerase eta 0.0054 0.4136 0.4136
Echinococcus multilocularis fibrillin 1 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0085 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0085 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Leishmania major DNA polymerase eta, putative 0.0054 0.4136 1
Onchocerca volvulus Arrow homolog 0.0085 1 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0085 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Potency (functional) 89.1251 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.