Detailed information for compound 1349446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.57 | Formula: C24H30N2O6S
  • H donors: 0 H acceptors: 3 LogP: 2.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
  • InChi: 1S/C24H30N2O6S/c1-30-14-13-25(18-19-5-3-2-4-6-19)24(27)20-9-11-26(12-10-20)33(28,29)21-7-8-22-23(17-21)32-16-15-31-22/h2-8,17,20H,9-16,18H2,1H3
  • InChiKey: JTHDGYGPOBIHFN-UHFFFAOYSA-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 ataxin 2 Starlite/ChEMBL No references
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
Echinococcus multilocularis dna polymerase kappa 0.0023 0.3387 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3387 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 1 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3387 0.3387
Echinococcus granulosus dna polymerase eta 0.0023 0.3387 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.3387 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.3387 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.3387 0.3387
Echinococcus multilocularis dna polymerase eta 0.0023 0.3387 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.3387 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.3387 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 1 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.3387 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.3387 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.3387 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.3387 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 1 1
Loa Loa (eye worm) hypothetical protein 0.003 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.3387 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.3387 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.3387 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.3387 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.3387 0.5
Leishmania major hypothetical protein, conserved 0.003 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 11.6891 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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