Detailed information for compound 372274

Basic information

Technical information
  • TDR Targets ID: 372274
  • Name: 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]- 1,1,1,3,3,3-hexafluoropropan-2-ol
  • MW: 378.312 | Formula: C17H16F6N2O
  • H donors: 1 H acceptors: 2 LogP: 4.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)Cc1cccnc1
  • InChi: 1S/C17H16F6N2O/c1-2-25(11-12-4-3-9-24-10-12)14-7-5-13(6-8-14)15(26,16(18,19)20)17(21,22)23/h3-10,26H,2,11H2,1H3
  • InChiKey: FWZYPDLJUKHKNM-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[ethyl(3-pyridylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
  • 2-[4-[ethyl(3-pyridylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
  • 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
  • 2-[4-(ethyl-(pyridin-3-ylmethyl)amino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
  • 2-[4-(ethyl-(3-pyridylmethyl)amino)phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
  • 2-[4-(ethyl-(3-pyridylmethyl)amino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
  • 2-[4-(ethyl-(pyridin-3-ylmethyl)amino)phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

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
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
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
Loa Loa (eye worm) hypothetical protein 0.0022 0.0142 0.0529
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0173 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0273 0.1669
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0008 0.0067
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0668 0.5936
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0356
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0032 0.0273 0.2424
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0032 0.0273 0.1042
Onchocerca volvulus 0.0024 0.0173 0.065
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0032 0.0273 0.1042
Schistosoma mansoni nuclear hormone receptor 0.0032 0.0273 0.2424
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0173 0.0486
Loa Loa (eye worm) steroid hormone receptor 0.0032 0.0273 0.1042
Echinococcus multilocularis protein patched 0.0043 0.0405 0.0405
Mycobacterium ulcerans hypothetical protein 0.0024 0.0173 0.0421
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0356
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0032 0.0273 0.1042
Loa Loa (eye worm) hypothetical protein 0.01 0.1106 0.4315
Echinococcus granulosus tar DNA binding protein 0.0064 0.0668 0.4088
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0032 0.0273 0.1042
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0162 0.1874 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0011 0.0008 0.0008
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0173 0.0421
Echinococcus granulosus Nuclear hormone receptor HR96 0.0011 0.0008 0.0046
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1106 0.4315
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0032 0.0273 0.1669
Schistosoma mansoni RAR-like nuclear receptor 0.0032 0.0273 0.2424
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.0273 0.1042
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0173 0.0486
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0173 0.0421
Toxoplasma gondii ATPase, AAA family protein 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0356
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0173 0.065
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0011 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0405 0.0405
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0032 0.0273 0.1669
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0011 0.0008 0.0008
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0405 0.2476
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0032 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0356
Onchocerca volvulus 0.0032 0.0273 0.1042
Loa Loa (eye worm) hypothetical protein 0.0024 0.0173 0.065
Onchocerca volvulus Bile acid receptor homolog 0.0217 0.2554 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0011 0.0008 0.0046
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0173 0.0421
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.0142 0.1265
Loa Loa (eye worm) hypothetical protein 0.0217 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0173 0.065
Echinococcus granulosus ecdysone induced protein 78C 0.0032 0.0273 0.1669
Brugia malayi Steroid receptor seven-up type 2 0.0032 0.0273 0.1042
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0405 0.1559
Echinococcus multilocularis thyroid hormone receptor alpha 0.0032 0.0273 0.0273
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1106 1
Echinococcus multilocularis expressed conserved protein 0.0094 0.1032 0.1032
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0173 0.1565
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0032 0.0273 0.1042
Schistosoma mansoni nuclear receptor 0.0011 0.0008 0.0067
Brugia malayi nuclear hormone receptor 0.0032 0.0273 0.1042
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0173 0.5
Echinococcus granulosus FTZ F1 alpha 0.0032 0.0273 0.1669
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.0142 0.0142
Schistosoma mansoni retinoic acid receptor RXR 0.0032 0.0273 0.2424
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0668 0.2594
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0142 0.0529
Schistosoma mansoni nuclear receptor 0.0011 0.0008 0.0067
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.3426
Loa Loa (eye worm) hypothetical protein 0.0022 0.0142 0.0529
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1106 0.6771
Brugia malayi steroid hormone receptor 0.0032 0.0273 0.1042
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0668 0.5936
Loa Loa (eye worm) hypothetical protein 0.0052 0.0523 0.2025
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.0273 0.1042
Brugia malayi ecdysteroid receptor 0.0217 0.2554 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0273 0.0273
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0032 0.0273 0.0273
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.0142 0.0529
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0032 0.0273 0.1042
Brugia malayi RNA binding protein 0.0064 0.0668 0.2594
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0011 0.0008 0.0008
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0668 0.2594
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0173 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0142 0.0529
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0032 0.0273 0.2424
Onchocerca volvulus Protein ultraspiracle homolog 0.0032 0.0273 0.1042
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0011 0.0008 0.0067
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0011 0.0008 0.0008
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0032 0.0273 0.1042
Brugia malayi nuclear receptor NHR-88 0.0032 0.0273 0.1042
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0098 0.5
Mycobacterium ulcerans epoxide hydrolase EphA 0.0162 0.1874 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0098 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0098 0.0068
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.1125 1
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0032 0.0273 0.1042
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0405 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.0668 0.2594
Loa Loa (eye worm) hypothetical protein 0.0024 0.0173 0.065
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Echinococcus granulosus nuclear receptor nhr 48 0.0011 0.0008 0.0046
Schistosoma mansoni patched 1 0.0043 0.0405 0.3595
Loa Loa (eye worm) hypothetical protein 0.0043 0.0405 0.1559
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1106 0.1106
Brugia malayi hypothetical protein 0.0022 0.0142 0.0529
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0173 0.065
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0273 0.0273
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0008 0.0067
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0032 0.0273 0.1669
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0032 0.0273 0.1042
Loa Loa (eye worm) hypothetical protein 0.0022 0.0142 0.0529
Echinococcus multilocularis ecdysone induced protein 78C 0.0032 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0032 0.0273 0.1042
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0008 0.0046
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0173 0.065
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.3426
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0173 0.0421
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0273 0.1669
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0032 0.0273 0.1042
Schistosoma mansoni thyroid hormone receptor 0.0032 0.0273 0.2424
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0173 0.0421
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0668 0.2594
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0098 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0032 0.0273 0.1042
Schistosoma mansoni coup transcription factor 0.0032 0.0273 0.2424
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 0.0273 0.2424
Brugia malayi TAR-binding protein 0.0064 0.0668 0.2594
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.0273 0.1042
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0032 0.0273 0.1042
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0008 0.0008
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0032 0.0273 0.1042
Schistosoma mansoni thyroid hormone receptor 0.0032 0.0273 0.2424
Loa Loa (eye worm) hypothetical protein 0.0022 0.0142 0.0529
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0173 0.0421
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0032 0.0273 0.1669
Brugia malayi hypothetical protein 0.0022 0.0142 0.0529
Echinococcus granulosus expressed conserved protein 0.0094 0.1032 0.6315
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.1634 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0142 0.1265
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0032 0.0273 0.1042
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0356
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0032 0.0273 0.0273
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.3426
Echinococcus multilocularis FTZ F1 alpha 0.0032 0.0273 0.0273
Brugia malayi nuclear receptor RXR 0.0022 0.0142 0.0529
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.0273 0.1042
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0173 0.1565
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0405 0.2476
Echinococcus granulosus thyroid hormone receptor alpha 0.0011 0.0008 0.0046
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0173 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0032 0.0273 0.1042
Schistosoma mansoni steroid hormone receptor ad4bp 0.0032 0.0273 0.2424
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0668 0.5936
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0032 0.0273 0.0273
Schistosoma mansoni zinc finger protein 0.0011 0.0008 0.0067
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.0273 0.1042
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0032 0.0273 0.1669
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0011 0.0008 0.0046
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0032 0.0273 0.2424
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.0142 0.0871
Schistosoma mansoni nuclear receptor nhr-48 0.0011 0.0008 0.0067
Brugia malayi CHE-14 protein 0.0043 0.0405 0.1559
Loa Loa (eye worm) hypothetical protein 0.0022 0.0142 0.0529
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0173 0.0421
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0668 0.5936
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0173 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0011 0.0008 0.0067
Loa Loa (eye worm) hypothetical protein 0.0032 0.0273 0.1042
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0668 0.5936
Echinococcus multilocularis protein dispatched 1 0.0049 0.0479 0.0479
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.0273 0.1042
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0173 0.1565
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.1634 0.1634
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0032 0.0273 0.2424
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.3426
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0668 0.0668
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.0273 0.1042
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0032 0.0273 0.2424

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 88 % Transactivation of LXRalpha relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 88 % Transactivation of LXRalpha relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 106 % Transactivation of LXRbeta relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 106 % Transactivation of LXRbeta relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 2.3 uM Transactivation of LXRbeta by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 2.3 uM Transactivation of LXRbeta by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 4.3 uM Transactivation of LXRalpha by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 4.3 uM Transactivation of LXRalpha by luciferase reporter gene assay ChEMBL. 16876993
IC50 (binding) = 2.32 uM Binding affinity to LXRbeta by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 2.32 uM Binding affinity to LXRbeta by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 2.7 uM Binding affinity to LXRalpha by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 2.7 uM Binding affinity to LXRalpha by radioligand displacement assay ChEMBL. 16876993

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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