Detailed information for compound 1082600

Basic information

Technical information
  • TDR Targets ID: 1082600
  • Name: 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl] methyl-[2,2-di(phenyl)ethyl]amino]ethyl]-1-be nzofuran-6-yl]acetic acid
  • MW: 592.047 | Formula: C34H29ClF3NO3
  • H donors: 1 H acceptors: 2 LogP: 6.26 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)Cc1ccc2c(c1)oc(c2)CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F
  • InChi: 1S/C34H29ClF3NO3/c35-33-27(12-7-13-30(33)34(36,37)38)21-39(22-29(24-8-3-1-4-9-24)25-10-5-2-6-11-25)17-16-28-20-26-15-14-23(19-32(40)41)18-31(26)42-28/h1-15,18,20,29H,16-17,19,21-22H2,(H,40,41)
  • InChiKey: ZCCZMYDWILRCGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]ethyl]benzofuran-6-yl]acetic acid
  • 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]ethyl]-6-benzofuranyl]acetic acid
  • 2-[2-[2-[[2-chloro-3-(trifluoromethyl)benzyl]-[2,2-di(phenyl)ethyl]amino]ethyl]benzofuran-6-yl]acetic acid
  • 2-[2-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]ethyl]-1-benzofuran-6-yl]ethanoic acid

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
Brugia malayi ecdysteroid receptor 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
Onchocerca volvulus Bile acid receptor homolog 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
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0248 0.1313
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.5777 0.731
Brugia malayi ecdysteroid receptor 0.0207 0.5777 0.8484
Giardia lamblia Fructose-bisphosphate aldolase 0.0334 1 1
Echinococcus granulosus peregrin 0.0033 0.0015 0.006
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.0248 0.0925
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0042 0.0149
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0015 0.006
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0248 0.0979
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.6807 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0109 0.2532 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0334 1 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0448 0.1721
Plasmodium vivax SET domain protein, putative 0.0034 0.0042 1
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0448 0.1771
Brugia malayi jmjC domain containing protein 0.0109 0.2532 0.3706
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0042 0.0149
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.1193 0.1735
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0163 0.4327 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0042 0.0149
Treponema pallidum fructose-bisphosphate aldolase 0.0334 1 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0042 0.0105
Brugia malayi Pre-SET motif family protein 0.0238 0.6807 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.5777 0.8484
Onchocerca volvulus 0.0034 0.0042 0.0034
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0109 0.2532 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0042 0.0149
Plasmodium falciparum phd finger protein, putative 0.0033 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0042 0.0039
Brugia malayi jmjC domain containing protein 0.004 0.0248 0.0343
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0042 0.0105
Loa Loa (eye worm) hypothetical protein 0.0057 0.0806 0.1164
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0163 0.4327 0.5
Schistosoma mansoni jumonji domain containing protein 0.0087 0.1788 1
Onchocerca volvulus 0.0271 0.7898 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0248 0.1313
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0042 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0334 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0042 0.0165
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0163 0.4327 0.5
Brugia malayi Pre-SET motif family protein 0.0034 0.0042 0.0039
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0248 0.0343

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 53 % Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay relative 2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)propoxy)phenyl)acetic acid ChEMBL. 19717304
Activity (binding) = 75 % Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay relative to 2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)propoxy)phenyl)acetic acid ChEMBL. 19717304
EC50 (binding) = 63 nM Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay ChEMBL. 19717304
EC50 (binding) = 331 nM Agonist activity at human LXRalpha assessed as association of SRC1 to LXRalpha ligand binding domain by FRET based cell-free ligand sensing assay ChEMBL. 19717304

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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