Detailed information for compound 1520509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.379 | Formula: C20H13FO3S
  • H donors: 0 H acceptors: 1 LogP: 4.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1F)c1ccc2c(c1)C(=O)/C(=C/c1cscc1)/O2
  • InChi: 1S/C20H13FO3S/c1-23-18-5-3-14(10-16(18)21)13-2-4-17-15(9-13)20(22)19(24-17)8-12-6-7-25-11-12/h2-11H,1H3/b19-8-
  • InChiKey: IETVWGYVQNFWMY-UWVJOHFNSA-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
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0322 0.1287
Schistosoma mansoni hypothetical protein 0.0181 0.1754 0.1754
Leishmania major hypothetical protein, conserved 0.0038 0.0322 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0031 0.0027
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0256 0.0258
Echinococcus multilocularis smad 0.0009 0.0023 0.002
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0031 0.0028
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.0003 0.0003
Trichomonas vaginalis esterase, putative 0.0038 0.0322 0.1287
Brugia malayi N-terminal motif family protein 0.0193 0.1873 0.187
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.978 1
Echinococcus granulosus cytochrome B 0.1001 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0322 0.0319
Brugia malayi MH2 domain containing protein 0.0009 0.0023 0.0019
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0322 0.1287
Schistosoma mansoni Smad4 0.0009 0.0023 0.0023
Schistosoma mansoni dishevelled 0.0009 0.0031 0.0031
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0322 0.0068
Loa Loa (eye worm) hypothetical protein 0.0038 0.0322 0.0319
Schistosoma mansoni cytochrome b 0.1001 1 1
Loa Loa (eye worm) beta-lactamase 0.0038 0.0322 0.0319
Loa Loa (eye worm) hypothetical protein 0.0038 0.0322 0.0319
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0023 0.0019
Schistosoma mansoni ras GTP exchange factor 0.0007 0.0003 0.0003
Echinococcus multilocularis Smad4 0.0009 0.0023 0.002
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0038 0.0322 0.0319
Schistosoma mansoni dishevelled 0.0009 0.0031 0.0031
Onchocerca volvulus 0.0032 0.0256 0.102
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0023 0.0019
Onchocerca volvulus 0.0038 0.0322 0.1287
Schistosoma mansoni smad1 5 8 and 0.0009 0.0023 0.0023
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0256 0.0252
Brugia malayi Pre-SET motif family protein 0.0222 0.2169 0.2166
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0023 0.002
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0244 0.0241
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0322 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0023 0.0019
Brugia malayi hypothetical protein 0.0009 0.0031 0.0027
Schistosoma mansoni smad1 5 8 and 0.0009 0.0023 0.0023
Mycobacterium leprae Probable lipase LipE 0.0038 0.0322 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0322 0.0319
Loa Loa (eye worm) hypothetical protein 0.0038 0.0322 0.0319
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0031 0.0027
Mycobacterium ulcerans beta-lactamase 0.0038 0.0322 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.2404 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0256 0.0256
Loa Loa (eye worm) cytochrome b 0.1001 1 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0031 0.0027
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0256 0.0226
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.1001 1 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0322 0.0319
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0322 0.0326
Brugia malayi MH2 domain containing protein 0.0009 0.0023 0.0019
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Brugia malayi MH1 domain containing protein 0.0009 0.0023 0.0019
Loa Loa (eye worm) hypothetical protein 0.0032 0.0256 0.0252
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0031 0.0028
Schistosoma mansoni smad 0.0009 0.0023 0.0023
Mycobacterium ulcerans hypothetical protein 0.0038 0.0322 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0256 0.0256
Schistosoma mansoni hypothetical protein 0.0181 0.1754 0.1754
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0031 0.0111
Loa Loa (eye worm) hypothetical protein 0.0009 0.0031 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0256 0.0256
Onchocerca volvulus 0.0038 0.0322 0.1287
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0322 0.1287
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.2169 0.2166
Echinococcus granulosus Smad4 0.0009 0.0023 0.0019
Brugia malayi Pre-SET motif family protein 0.0032 0.0256 0.0252
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0193 0.1873 0.7556
Brugia malayi MH2 domain containing protein 0.0127 0.1217 0.1214
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Toxoplasma gondii ABC1 family protein 0.0038 0.0322 0.0292
Plasmodium falciparum cytochrome b 0.1001 1 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0031 0.0027
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0023 0.002
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0031 0.0027
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0031 0.0027
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0256 0.0258
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0023 0.0023
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0031 0.0031
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0322 0.0322
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0256 0.0256
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0322 0.5
Brugia malayi MH1 domain containing protein 0.0009 0.0023 0.0019
Onchocerca volvulus 0.0253 0.2478 1
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0031 0.0027
Echinococcus multilocularis geminin 0.0181 0.1754 0.1791
Plasmodium vivax cytochrome b 0.1001 1 1
Brugia malayi Smad1 0.0009 0.0023 0.0019
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0322 1
Mycobacterium ulcerans lipase LipD 0.0038 0.0322 0.5
Brugia malayi hypothetical protein 0.0009 0.0031 0.0027
Trichomonas vaginalis set domain proteins, putative 0.0253 0.2478 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0031 0.0027
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0322 0.5
Brugia malayi DIX domain containing protein 0.0009 0.0031 0.0027
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Brugia malayi beta-lactamase 0.0038 0.0322 0.0319
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Loa Loa (eye worm) Smad1 0.0009 0.0023 0.0019
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.0038 0.0322 0.0319
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0031 0.0028
Echinococcus granulosus geminin 0.0181 0.1754 0.1751
Loa Loa (eye worm) hypothetical protein 0.0193 0.1873 0.187
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0031 0.0027
Onchocerca volvulus 0.0038 0.0322 0.1287
Onchocerca volvulus 0.0009 0.0031 0.0111
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0031 0.0031
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0322 0.1287
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.1217 0.1214
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0031 0.0027
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0322 0.1287
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0031 0.0028
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.1217 0.1214
Toxoplasma gondii cytochrome b 0.1001 1 1
Brugia malayi beta-lactamase family protein 0.0038 0.0322 0.0319
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.0003 0.0003
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0322 0.0319
Schistosoma mansoni smad1 5 8 and 0.0009 0.0023 0.0023
Toxoplasma gondii apocytochrome b, putative 0.1001 1 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0322 0.5
Schistosoma mansoni cytochrome b 0.1001 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0023 0.0019
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0031 0.0028
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0031 0.0031
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0031 0.0027
Brugia malayi beta-lactamase family protein 0.0038 0.0322 0.0319
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0.0003 0.5
Schistosoma mansoni dep domain containing protein 0.0009 0.0031 0.0031
Echinococcus granulosus smad 0.0009 0.0023 0.0019
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0031 0.0027
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0322 1
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0007 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0007 0.0003 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.1961 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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