Detailed information for compound 1127175

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.439 | Formula: C23H16F3NO2S
  • H donors: 0 H acceptors: 3 LogP: 5.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cccc2c1nccc2c1cccc(c1)c1ccc(cc1)S(=O)(=O)C)(F)F
  • InChi: 1S/C23H16F3NO2S/c1-30(28,29)18-10-8-15(9-11-18)16-4-2-5-17(14-16)19-12-13-27-22-20(19)6-3-7-21(22)23(24,25)26/h2-14H,1H3
  • InChiKey: BZROSBGJVTZPAW-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 nuclear receptor subfamily 1, group H, member 3 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0536 1
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0239 0.0941
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0239 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.2543 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0386 0.1519
Loa Loa (eye worm) hypothetical protein 0.0034 0.0169 0.0665
Loa Loa (eye worm) hypothetical protein 0.005 0.0386 0.1519
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0536 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.051 0.051
Loa Loa (eye worm) hypothetical protein 0.0207 0.2543 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.051 0.051
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0239 0.5
Brugia malayi jmjC domain containing protein 0.0059 0.051 0.2005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0536 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.051 0.051
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0239 0.0239
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0239 0.0239
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.051 0.051
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0239 0.5
Echinococcus granulosus geminin 0.036 0.465 0.465
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0536 0.0536
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0239 0.0941
Echinococcus multilocularis geminin 0.036 0.465 0.465
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.033 0.033
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0239 0.5
Schistosoma mansoni ap endonuclease 0.0039 0.0239 0.0239
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0536 0.0536
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0239 0.5
Schistosoma mansoni microtubule-associated protein tau 0.075 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0536 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.033 0.033
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0536 0.0536
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.051 0.051
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0239 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.033 0.033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.033 0.033
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0536 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0239 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0239 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.033 0.033
Brugia malayi ecdysteroid receptor 0.0207 0.2543 1
Schistosoma mansoni hypothetical protein 0.036 0.465 0.465
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.033 0.1297
Echinococcus multilocularis microtubule associated protein 2 0.075 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0169 0.0665
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0239 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.051 0.2005
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.051 0.051
Schistosoma mansoni jumonji domain containing protein 0.0059 0.051 0.051
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0536 1
Schistosoma mansoni hypothetical protein 0.036 0.465 0.465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.033 0.033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0386 0.1519
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0536 0.0536
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.033 0.1297
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0386 0.1519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.033 0.033
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0239 0.5
Brugia malayi jmjC domain containing protein 0.0059 0.051 0.2005
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0239 0.5
Schistosoma mansoni ap endonuclease 0.0039 0.0239 0.0239
Schistosoma mansoni hypothetical protein 0.0034 0.0169 0.0169

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay ChEMBL. 20382019
IC50 (binding) > 1000 nM Displacement of [3H]T0901317 from LXRbeta ligand binding domain ChEMBL. 20382019
IC50 (binding) > 1000 nM Displacement of [3H]T0901317 from LXRalpha ligand binding domain ChEMBL. 20382019

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

1 literature reference was collected for this gene.

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