Detailed information for compound 1747521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.401 | Formula: C17H19NO6S
  • H donors: 1 H acceptors: 3 LogP: 1.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=O)O[C@H]1[C@H](C)NS(=O)(=O)[C@@H]2[C@@]31C=C[C@@H](O3)C2
  • InChi: 1S/C17H19NO6S/c1-10-15(23-16(19)11-4-3-5-12(8-11)22-2)17-7-6-13(24-17)9-14(17)25(20,21)18-10/h3-8,10,13-15,18H,9H2,1-2H3/t10-,13+,14-,15-,17+/m0/s1
  • InChiKey: IGNGQIJPLFZXAL-NDVGNUNBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Onchocerca volvulus 0.0018 0 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 1 1
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 0.5
Echinococcus granulosus dna polymerase eta 0.0023 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Leishmania major DNA polymerase eta, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 1 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0018 0 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 0.5
Trypanosoma brucei unspecified product 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 1 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 0.5
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 100 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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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