Detailed information for compound 45998

Basic information

Technical information
  • TDR Targets ID: 45998
  • Name: 1-[(4E)-5-[[3,5-bis(trifluoromethyl)phenyl]me thoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminop entyl]-4-phenylpiperidin-4-ol
  • MW: 677.504 | Formula: C32H32Cl2F6N2O3
  • H donors: 1 H acceptors: 1 LogP: 8.11 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/N=C(\C(c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)(O)c1ccccc1)/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29-
  • InChiKey: ORMFBQJKAWHTKC-VPSBLXEASA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(4E)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyimino-pentyl]-4-phenyl-piperidin-4-ol
  • 1-[(4E)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]-4-phenyl-4-piperidinol
  • 1-[(4E)-5-[3,5-bis(trifluoromethyl)benzyl]oxy-3-(3,4-dichlorophenyl)-4-methyloximino-pentyl]-4-phenyl-piperidin-4-ol
  • 1-[(4E)-5-[3,5-bis(trifluoromethyl)benzyl]oxy-3-(3,4-dichlorophenyl)-4-methoxyimino-pentyl]-4-phenyl-piperidin-4-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

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
Schistosoma mansoni retinoid-x-receptor (RXR) 0.048 0.1816 0.3468
Schistosoma mansoni nuclear hormone receptor 0.0428 0.1406 0.2684
Schistosoma mansoni nuclear receptor 0.0428 0.1406 0.2684
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0908 0.5236 0.5236
Onchocerca volvulus Bile acid receptor homolog 0.0908 0.5236 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0428 0.1406 0.2684
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0908 0.5236 0.5236
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0908 0.5236 0.5822
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0908 0.5236 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0428 0.1406 0.2684
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0428 0.1406 0.1406
Schistosoma mansoni nuclear receptor nhr-48 0.0428 0.1406 0.2684
Schistosoma mansoni thyroid hormone receptor 0.0908 0.5236 1
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Brugia malayi hypothetical protein 0.0428 0.1406 0.1406
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0908 0.5236 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0908 0.5236 0.5236
Brugia malayi nuclear receptor NHR-88 0.0428 0.1406 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.048 0.1816 0.1816
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0908 0.5236 0.5236
Brugia malayi Nuclear hormone receptor-like 1 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0908 0.5236 0.5822
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0428 0.1406 0.1406
Brugia malayi nuclear receptor RXR 0.0428 0.1406 0.1406
Brugia malayi ecdysteroid receptor 0.0908 0.5236 0.5236
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.1252 0.7985 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0908 0.5236 0.5236
Brugia malayi hypothetical protein 0.048 0.1816 0.1816
Loa Loa (eye worm) steroid hormone receptor 0.0908 0.5236 0.5236
Schistosoma mansoni nuclear receptor 0.0428 0.1406 0.2684
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0369 0.0933 0.0933
Brugia malayi nuclear hormone receptor 0.0428 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0908 0.5236 0.5822
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.1252 0.7985 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0369 0.0933 0.0933
Brugia malayi nuclear hormone receptor 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.048 0.1816 0.1816
Brugia malayi nuclear receptor NHR-67 0.0428 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0908 0.5236 0.5822
Brugia malayi photoreceptor-specific nuclear receptor 0.0908 0.5236 0.5236
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0908 0.5236 0.5822
Brugia malayi steroid hormone receptor 0.0908 0.5236 0.5236
Brugia malayi conserved hypotetical protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0908 0.5236 0.5236
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0908 0.5236 0.5236
Echinococcus granulosus ecdysone induced protein 78C 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.048 0.1816 0.1816
Brugia malayi nuclear receptor RXR 0.048 0.1816 0.1816
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0908 0.5236 1
Brugia malayi Nuclear hormone receptor-like 1 0.048 0.1816 0.1816
Echinococcus multilocularis FTZ F1 alpha 0.0908 0.5236 0.5822
Brugia malayi Steroid receptor seven-up type 2 0.0908 0.5236 0.5236
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0908 0.5236 0.5236
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Echinococcus multilocularis ecdysone induced protein 78C 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0908 0.5236 0.5236
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0908 0.5236 1
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Brugia malayi Nuclear hormone receptor E75 0.0428 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.048 0.1816 0.1816
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Schistosoma mansoni nuclear hormone receptor 0.0908 0.5236 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0908 0.5236 0.5822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0908 0.5236 0.5236
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0908 0.5236 0.5236
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0908 0.5236 0.5236
Loa Loa (eye worm) DR-78 0.0428 0.1406 0.1406
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.048 0.1816 0.0623
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0908 0.5236 0.5236
Loa Loa (eye worm) hypothetical protein 0.048 0.1816 0.1816
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0908 0.5236 1
Loa Loa (eye worm) hypothetical protein 0.048 0.1816 0.1816
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.048 0.1816 0.0623
Loa Loa (eye worm) hypothetical protein 0.1504 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0908 0.5236 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0908 0.5236 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0908 0.5236 0.5236
Schistosoma mansoni coup transcription factor 0.0908 0.5236 1
Brugia malayi Nuclear hormone receptor E75 0.0428 0.1406 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0908 0.5236 0.5236
Schistosoma mansoni steroid hormone receptor ad4bp 0.0908 0.5236 1
Schistosoma mansoni nuclear hormone receptor 0.0428 0.1406 0.2684
Loa Loa (eye worm) nuclear receptor NHR-67 0.0428 0.1406 0.1406
Brugia malayi nuclear hormone receptor family member nhr-6 0.0428 0.1406 0.1406
Brugia malayi hypothetical protein 0.048 0.1816 0.1816
Brugia malayi hypothetical protein 0.0428 0.1406 0.1406
Brugia malayi nuclear hormone receptor family member odr-7 0.0428 0.1406 0.1406
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0908 0.5236 0.5822
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0908 0.5236 0.5236
Schistosoma mansoni retinoic acid receptor RXR 0.0908 0.5236 1
Brugia malayi nuclear receptor NHR-88 0.0908 0.5236 0.5236
Brugia malayi ecdysone receptor 0.0428 0.1406 0.1406
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Schistosoma mansoni RAR-like nuclear receptor 0.0908 0.5236 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.048 0.1816 0.3468
Schistosoma mansoni zinc finger protein 0.0428 0.1406 0.2684
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Schistosoma mansoni thyroid hormone receptor 0.0908 0.5236 1
Echinococcus granulosus FTZ F1 alpha 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236
Onchocerca volvulus Protein ultraspiracle homolog 0.0908 0.5236 1
Brugia malayi orphan nuclear receptor NR2E1 0.0428 0.1406 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0908 0.5236 0.5236
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0908 0.5236 0.5822
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0908 0.5236 0.5236
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0908 0.5236 0.5822
Loa Loa (eye worm) nuclear hormone receptor 0.0428 0.1406 0.1406
Onchocerca volvulus 0.0908 0.5236 1
Brugia malayi tailless protein 0.0428 0.1406 0.1406
Loa Loa (eye worm) hypothetical protein 0.0428 0.1406 0.1406
Brugia malayi Nuclear hormone receptor-like 1 0.048 0.1816 0.1816
Echinococcus multilocularis thyroid hormone receptor alpha 0.0908 0.5236 0.5822
Loa Loa (eye worm) hypothetical protein 0.0908 0.5236 0.5236

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 35 % Inhibitory activity against Tachykinin receptor 2 at a concentration of 1 microM ChEMBL. 11055349
Inhibition (binding) = 35 % Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as a radioligand ChEMBL. 11859013
Inhibition (binding) = 35 % Inhibitory activity against Tachykinin receptor 2 at a concentration of 1 microM ChEMBL. 11055349
Inhibition (binding) = 35 % Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as a radioligand ChEMBL. 11859013
Ki (binding) = 21 nM Tested for binding affinity of compound against Tachykinin receptor 2 ChEMBL. 11755340
Ki (binding) = 21 nM Tested for binding affinity of compound against Tachykinin receptor 2 ChEMBL. 11755340
Ki (binding) = 25 nM Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand ChEMBL. 11055349
Ki (binding) = 25 nM Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand ChEMBL. 11859013
Ki (binding) = 25 nM Tested for binding affinity of compound against Tachykinin receptor 1 ChEMBL. 11755340
Ki (binding) = 25 nM Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand ChEMBL. 11055349
Ki (binding) = 25 nM Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand ChEMBL. 11859013
Ki (binding) = 25 nM Tested for binding affinity of compound against Tachykinin receptor 1 ChEMBL. 11755340

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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.