Detailed information for compound 1329846

Basic information

Technical information
  • TDR Targets ID: 1329846
  • Name: NCGC00159936-01
  • MW: 499.457 | Formula: C22H20F3NO7S
  • H donors: 1 H acceptors: 4 LogP: 4.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1C(=C(c2ccc(cc2)OC)c2c(N1[S+](=O)(C(F)(F)F)[O-])cccc2)C(=O)OC
  • InChi: 1S/C22H20F3NO7S/c1-4-33-21(28)19-18(20(27)32-3)17(13-9-11-14(31-2)12-10-13)15-7-5-6-8-16(15)26(19)34(29,30)22(23,24)25/h5-12,19H,4H2,1-3H3
  • InChiKey: AGCSRGXHPNNDPT-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.024 0.2123 0.4388
Loa Loa (eye worm) hypothetical protein 0.0052 0.0128 0.0025
Loa Loa (eye worm) RNA binding protein 0.0131 0.0965 0.1857
Schistosoma mansoni patched 1 0.024 0.2123 0.4527
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0481 0.4689 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0128 0.0025
Loa Loa (eye worm) TAR-binding protein 0.0131 0.0965 0.1857
Echinococcus multilocularis Niemann Pick C1 protein 0.0337 0.3159 0.2765
Echinococcus multilocularis tar DNA binding protein 0.0131 0.0965 0.0445
Echinococcus multilocularis protein dispatched 1 0.0245 0.2186 0.1736
Loa Loa (eye worm) hypothetical protein 0.0481 0.4689 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0481 0.4689 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0481 0.4689 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0481 0.4689 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0965 0.2059
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0481 0.4689 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.0965 0.1837
Echinococcus multilocularis sterol regulatory element binding protein 0.024 0.2123 0.1669
Trichomonas vaginalis conserved hypothetical protein 0.024 0.2123 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0965 0.2059
Echinococcus granulosus sterol regulatory element binding protein 0.024 0.2123 0.3808
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0481 0.4689 1
Brugia malayi RNA binding protein 0.0131 0.0965 0.1837
Echinococcus granulosus tar DNA binding protein 0.0131 0.0965 0.1015
Echinococcus granulosus Niemann Pick C1 protein 0.0337 0.3159 0.6308
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0607 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0965 0.2059
Loa Loa (eye worm) hypothetical protein 0.0097 0.0607 0.1074
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.0965 0.1857
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0225 0.1972 0.5
Brugia malayi CHE-14 protein 0.024 0.2123 0.4374
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0965 0.2059
Loa Loa (eye worm) hypothetical protein 0.024 0.2123 0.4388
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0607 0.0066
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0607 0.0152
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0297 0.273 0.5823
Echinococcus multilocularis protein patched 0.024 0.2123 0.1669
Brugia malayi TAR-binding protein 0.0131 0.0965 0.1837
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0607 0.1052
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0481 0.4689 0.5
Echinococcus granulosus Protein patched homolog 1 0.024 0.2123 0.3808
Schistosoma mansoni tar DNA-binding protein 0.0131 0.0965 0.2059
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0481 0.4689 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0481 0.4689 0.4383

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.5774 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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