Detailed information for compound 65341

Basic information

Technical information
  • TDR Targets ID: 65341
  • Name: [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]pro pan-2-yl]phenyl]-(4-fluorophenyl)methanone
  • MW: 421.59 | Formula: C28H36FNO
  • H donors: 0 H acceptors: 1 LogP: 8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)c1cccc(c1)C(CN1CCCCC1CC1CCCCC1)C
  • InChi: 1S/C28H36FNO/c1-21(20-30-17-6-5-12-27(30)18-22-8-3-2-4-9-22)24-10-7-11-25(19-24)28(31)23-13-15-26(29)16-14-23/h7,10-11,13-16,19,21-22,27H,2-6,8-9,12,17-18,20H2,1H3
  • InChiKey: ZXEZBERMOMMNEP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [3-[2-[2-(cyclohexylmethyl)-1-piperidyl]-1-methyl-ethyl]phenyl]-(4-fluorophenyl)methanone
  • [3-[2-[2-(cyclohexylmethyl)-1-piperidinyl]-1-methylethyl]phenyl]-(4-fluorophenyl)methanone
  • [3-[2-[2-(cyclohexylmethyl)piperidino]-1-methyl-ethyl]phenyl]-(4-fluorophenyl)methanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus Protein ultraspiracle homolog 0.0069 0.2869 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0174 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.6622 0.8363
Schistosoma mansoni coup transcription factor 0.0069 0.2869 0.2841
Schistosoma mansoni steroid hormone receptor ad4bp 0.0069 0.2869 0.2841
Echinococcus multilocularis ecdysone induced protein 78C 0.0069 0.2869 0.2841
Brugia malayi tailless protein 0.0032 0.0411 0.0455
Brugia malayi Nuclear hormone receptor E75 0.0032 0.0411 0.0455
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1595 0.1562
Brugia malayi nuclear hormone receptor 0.0032 0.0411 0.0455
Brugia malayi ecdysone receptor 0.0032 0.0411 0.0455
Brugia malayi conserved hypotetical protein 0.0032 0.0411 0.0455
Loa Loa (eye worm) hypothetical protein 0.0036 0.0675 0.0807
Brugia malayi protein kinase C II. 0.005 0.1595 0.1903
Loa Loa (eye worm) steroid hormone receptor 0.0069 0.2869 0.3595
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0032 0.0411 0.0473
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0032 0.0411 0.0374
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Brugia malayi hypothetical protein 0.0032 0.0411 0.0455
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Loa Loa (eye worm) nuclear hormone receptor 0.0032 0.0411 0.0473
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0069 0.2869 0.2841
Echinococcus granulosus protein kinase c epsilon type 0.005 0.1595 0.1562
Schistosoma mansoni nuclear hormone receptor 0.0032 0.0411 0.0374
Brugia malayi Steroid receptor seven-up type 2 0.0069 0.2869 0.346
Echinococcus granulosus protein kinase c iota type 0.0046 0.1328 0.1293
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0069 0.2869 0.2841
Loa Loa (eye worm) hypothetical protein 0.0143 0.791 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0069 0.2869 0.2841
Brugia malayi nuclear hormone receptor family member odr-7 0.0032 0.0411 0.0455
Brugia malayi orphan nuclear receptor NR2E1 0.0032 0.0411 0.0455
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0032 0.0411 0.0455
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0069 0.2869 0.346
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0069 0.2869 0.2841
Echinococcus multilocularis RNA directed DNA polymerase 0.0124 0.6622 0.6609
Brugia malayi nuclear receptor RXR 0.0032 0.0411 0.0455
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0032 0.0411 0.0374
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0675 0.0777
Schistosoma mansoni thyroid hormone receptor 0.0069 0.2869 0.2841
Brugia malayi hypothetical protein 0.0036 0.0675 0.0777
Brugia malayi hypothetical protein 0.0032 0.0411 0.0455
Entamoeba histolytica protein kinase, putative 0.0027 0.0039 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0069 0.2869 0.346
Schistosoma mansoni nuclear hormone receptor 0.0032 0.0411 0.0374
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0069 0.2869 0.346
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.0411 0.0374
Loa Loa (eye worm) hypothetical protein 0.0036 0.0675 0.0807
Loa Loa (eye worm) hypothetical protein 0.0036 0.0675 0.0807
Echinococcus multilocularis thyroid hormone receptor alpha 0.0069 0.2869 0.2841
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0069 0.2869 0.2841
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0036 0.0675 0.0638
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0069 0.2869 0.346
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0069 0.2869 0.3595
Schistosoma mansoni nuclear receptor nhr-48 0.0032 0.0411 0.0374
Echinococcus multilocularis nuclear receptor nhr 48 0.0032 0.0411 0.0374
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0069 0.2869 0.346
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0036 0.0675 0.0807
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0069 0.2869 0.2841
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0069 0.2869 0.2841
Brugia malayi steroid hormone receptor 0.0069 0.2869 0.346
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0069 0.2869 0.346
Echinococcus multilocularis FTZ F1 alpha 0.0069 0.2869 0.2841
Echinococcus granulosus Nuclear hormone receptor HR96 0.0032 0.0411 0.0374
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0069 0.2869 0.346
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0069 0.2869 0.2841
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0069 0.2869 0.2841
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Brugia malayi Nuclear hormone receptor E75 0.0032 0.0411 0.0455
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0069 0.2869 0.3595
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0069 0.2869 0.346
Echinococcus multilocularis serine threonine protein kinase 0.0155 0.8712 0.8707
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Loa Loa (eye worm) nuclear receptor NHR-67 0.0032 0.0411 0.0473
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Schistosoma mansoni nuclear receptor 0.0032 0.0411 0.0374
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Brugia malayi nuclear receptor NHR-88 0.0032 0.0411 0.0455
Schistosoma mansoni atypical protein kinase C 0.0046 0.1328 0.1293
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0675 0.0777
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Onchocerca volvulus 0.0069 0.2869 1
Echinococcus granulosus ecdysone induced protein 78C 0.0069 0.2869 0.2841
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0069 0.2869 0.2841
Echinococcus granulosus protein kinase C gamma type 0.0155 0.8712 0.8707
Schistosoma mansoni thyroid hormone receptor 0.0069 0.2869 0.2841
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0069 0.2869 0.346
Entamoeba histolytica protein kinase, putative 0.0027 0.0039 0.5
Loa Loa (eye worm) DR-78 0.0032 0.0411 0.0473
Schistosoma mansoni zinc finger protein 0.0032 0.0411 0.0374
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0069 0.2869 0.2841
Brugia malayi nuclear receptor RXR 0.0036 0.0675 0.0777
Schistosoma mansoni RAR-like nuclear receptor 0.0069 0.2869 0.2841
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0124 0.6622 0.6609
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0069 0.2869 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0036 0.0675 0.0638
Onchocerca volvulus Bile acid receptor homolog 0.0069 0.2869 1
Entamoeba histolytica protein kinase, putative 0.0027 0.0039 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0069 0.2869 0.346
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0069 0.2869 0.2841
Brugia malayi photoreceptor-specific nuclear receptor 0.0069 0.2869 0.346
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0036 0.0675 0.0638
Brugia malayi nuclear receptor NHR-88 0.0069 0.2869 0.346
Entamoeba histolytica protein kinase, putative 0.0027 0.0039 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0032 0.0411 0.0374
Brugia malayi nuclear receptor NHR-67 0.0032 0.0411 0.0455
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0069 0.2869 0.346
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0069 0.2869 0.3595
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0032 0.0411 0.0374
Echinococcus granulosus RNA directed DNA polymerase 0.0124 0.6622 0.6609
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0069 0.2869 0.2841
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Schistosoma mansoni serine/threonine protein kinase 0.0174 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0069 0.2869 0.2841
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0032 0.0411 0.0374
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0032 0.0411 0.0374
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0036 0.0675 0.0638
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0069 0.2869 0.2841
Echinococcus multilocularis protein kinase c iota type 0.0046 0.1328 0.1293
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0069 0.2869 0.3595
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0069 0.2869 0.3595
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.005 0.1595 0.1977
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Schistosoma mansoni nuclear hormone receptor 0.0069 0.2869 0.2841
Echinococcus multilocularis protein kinase c epsilon type 0.005 0.1595 0.1562
Echinococcus granulosus FTZ F1 alpha 0.0069 0.2869 0.2841
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.0411 0.0374
Loa Loa (eye worm) hypothetical protein 0.0036 0.0675 0.0807
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0032 0.0411 0.0374
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0069 0.2869 0.2841
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0069 0.2869 0.2841
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Toxoplasma gondii AGC kinase 0.0027 0.0039 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0069 0.2869 0.346
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0069 0.2869 0.346
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0128 0.6929 0.8753
Brugia malayi nuclear hormone receptor family member nhr-6 0.0032 0.0411 0.0455
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0069 0.2869 0.2841
Schistosoma mansoni nuclear receptor 0.0032 0.0411 0.0374
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0069 0.2869 0.2841
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Brugia malayi Protein kinase c protein 2 0.0147 0.8217 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Brugia malayi hypothetical protein 0.0036 0.0675 0.0777
Schistosoma mansoni serine/threonine protein kinase 0.0174 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Echinococcus granulosus thyroid hormone receptor alpha 0.0032 0.0411 0.0374
Trypanosoma brucei rac serine-threonine kinase, putative 0.0027 0.0039 0.5
Brugia malayi ecdysteroid receptor 0.0069 0.2869 0.346
Brugia malayi nuclear hormone receptor 0.0069 0.2869 0.346
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0032 0.0411 0.0374
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0069 0.2869 0.3595
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0473
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0069 0.2869 0.2841
Trichomonas vaginalis AGC family protein kinase 0.0027 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.2869 0.3595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0069 0.2869 0.3595
Loa Loa (eye worm) hypothetical protein 0.0036 0.0675 0.0807
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.2869 0.346
Echinococcus granulosus nuclear receptor nhr 48 0.0032 0.0411 0.0374

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.003 mM kg-1 Compound was evaluated for highest nonulcerogenic dose (less than 50% ulcer incidence) ChEMBL. 6502598
Inhibition (functional) = 30 % The mean increase in paw volume was compared between drug treated groups and placebo to calculate the percent inhibition in rats at 0.02 mmol/kg by carrageenin Edema Assay; 30-39 ChEMBL. 6502598
Inhibition (functional) = 55 % Antiinflammatory efficacy is measured by the percent inhibition of paw volume during the 3 week adjuvant arthritis test at 0.02 mM/kg (8.43 mg) ChEMBL. 6502598
Inhibition (functional) = 61 % Antiinflammatory efficacy is measured by the percent inhibition of paw volume during the 3 week adjuvant arthritis test at 0.005 mM/kg (2.11 mg) ChEMBL. 6502598
Inhibition (functional) = 80 % The percent inhibition was calculated from the average differences in hind paw volume between the adjuvant injected controls and the adjuvant-injected medicated rats at 0.08 mmol/kg; 80-89 ChEMBL. 6502598
Inhibition (functional) = 85 % Antiinflammatory efficacy is measured by the percent inhibition of paw volume during the 3 week adjuvant arthritis test at 0.08 mM/kg (33.7 mg) ChEMBL. 6502598
Ulcerogenic index (functional) = 0 Ulcerogenicity was measured in stomach during the 3 week adjuvant arthritis test, no of animals with ulcers out of 4 animals tested at 0.02 mM/kg (8.43 mg) was reported ChEMBL. 6502598
Ulcerogenic index (functional) 0 Ulcerogenicity was measured in intestine during the 3 week adjuvant arthritis test, no of animals with ulcers out of animals tested at 0.16 mM/kg (67.4 mg) was reported; toxic ChEMBL. 6502598
Ulcerogenic index (functional) = 1 Ulcerogenicity was measured in intestine during the 3 week adjuvant arthritis test, no of animals with ulcers out of 4 animals tested at 0.02 mM/kg (8.43 mg) was reported ChEMBL. 6502598
Ulcerogenic index (functional) = 1 Ulcerogenicity was measured in stomach during the 3 week adjuvant arthritis test, no of animals with ulcers out of 8 animals tested at 0.08 mM/kg (33.7 mg) was reported ChEMBL. 6502598
Ulcerogenic index (functional) = 3 Ulcerogenicity was measured in intestine during the 3 week adjuvant arthritis test, no of animals with ulcers out of 8 animals tested at 0.08 mM/kg (33.7 mg) was reported ChEMBL. 6502598
Weight gain (functional) = 31 % Antiinflammatory efficacy is measured by the weight gain in rats during the 3 week adjuvant arthritis test at 0.02 mM/kg (8.43 mg) ChEMBL. 6502598
Weight gain (functional) = 50 % Antiinflammatory efficacy is measured by the weight gain in rats during the 3 week adjuvant arthritis test at 0.005 mM/kg (2.11 mg) ChEMBL. 6502598
Weight gain (functional) = 81 % Antiinflammatory efficacy is measured by the weight gain in rats during the 3 week adjuvant arthritis test at 0.08 mM/kg (33.7 mg) ChEMBL. 6502598

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.

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