Detailed information for compound 375064

Basic information

Technical information
  • TDR Targets ID: 375064
  • Name: 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1, 2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluo rophenyl)ethyl]piperazin-2-one
  • MW: 492.628 | Formula: C29H37FN4O2
  • H donors: 0 H acceptors: 2 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CCN1CCN(C(=O)C1)[C@H]1CCc2c(C1)ccc(c2)CN1CCN(CC1)C(=O)C
  • InChi: 1S/C29H37FN4O2/c1-22(35)33-15-12-32(13-16-33)20-24-2-5-26-19-28(9-6-25(26)18-24)34-17-14-31(21-29(34)36)11-10-23-3-7-27(30)8-4-23/h2-5,7-8,18,28H,6,9-17,19-21H2,1H3/t28-/m0/s1
  • InChiKey: LMCXKYFBYKWNPT-NDEPHWFRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]tetralin-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one
  • 1-[(2S)-6-[(4-acetyl-1-piperazinyl)methyl]-2-tetralinyl]-4-[2-(4-fluorophenyl)ethyl]-2-piperazinone
  • 1-[(2S)-6-[(4-ethanoylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one
  • 1-[(2S)-6-[(4-acetylpiperazino)methyl]tetralin-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melanin-concentrating hormone receptor 1 Starlite/ChEMBL References

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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0262 0.8538 0.5
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0537 0.1609
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0795 0.2382
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0795 0.0414
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0262 0.8538 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0537 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0795 0.0414
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0262 0.8538 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0537 0.0095
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0262 0.8538 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0195 0.6016 0.6877
Onchocerca volvulus 0.005 0.0537 0.5
Brugia malayi MH2 domain containing protein 0.0124 0.3337 1
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.8538 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0461 0.138
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0195 0.6016 0.6877
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0537 0.0095
Brugia malayi mbt repeat family protein 0.005 0.0537 0.1609
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0537 0.008
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0461 0.138
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0262 0.8538 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0795 0.2382
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3337 1
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0537 0.008
Brugia malayi mbt repeat family protein 0.005 0.0537 0.1609
Loa Loa (eye worm) MBCTL1 0.0056 0.0795 0.2382
Loa Loa (eye worm) hypothetical protein 0.005 0.0537 0.1609
Schistosoma mansoni hypothetical protein 0.0262 0.8538 0.8468
Entamoeba histolytica hypothetical protein, conserved 0.0262 0.8538 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0795 0.0414
Entamoeba histolytica DNA repair and recombination protein, putative 0.0262 0.8538 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0262 0.8538 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0537 0.0095
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0262 0.8538 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0795 0.035
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0537 0.008
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0795 0.0414
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3337 1
Giardia lamblia Rrm3p helicase 0.0262 0.8538 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0262 0.8538 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0262 0.8538 0.5
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0537 0.0095

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25 uM Inhibition of binding to hERG ChEMBL. 17107796
IC50 (binding) = 25 uM Inhibition of binding to hERG ChEMBL. 17107796
Ki (functional) = 16 uM Functional antagonism of MCH-R1 expressed in HEK293 cells ChEMBL. 17107796
Ki (functional) = 16 uM Functional antagonism of MCH-R1 expressed in HEK293 cells ChEMBL. 17107796
Permeability (ADMET) = 2.9 Apical to basal permeability in CaCo-2 cells ChEMBL. 17107796
Permeability (ADMET) = 9.6 Basal to apical permeability in CaCo-2 cells ChEMBL. 17107796
QT interval (functional) 0 Prolonged QTc interval in anaesthetized dogs after 15min infusion at 10mg/kg compared to vehicle ChEMBL. 17107796
QT interval (functional) 0 Prolonged QTc interval in anaesthetized dogs after 15min infusion at 30mg/kg compared to vehicle ChEMBL. 17107796
Ratio (ADMET) = 0.3 Relative concentration in DIO mouse brain over serum 2hrs post 20mg/kg peroral dose ChEMBL. 17107796
Serum conc (ADMET) = 4 uM Serum concentation in DIO mice 2hrs post 20mg/kg peroral dose ChEMBL. 17107796
Serum conc (ADMET) = 4 uM Serum concentation in DIO mice 2hrs post 20mg/kg peroral dose ChEMBL. 17107796
Weight loss (functional) < 2 % Percent weight loss in DIOmice 4 days after 20mg/kg peroral dose ChEMBL. 17107796
Weight loss (functional) < 2 % Percent weight loss in DIOmice 4 days after 20mg/kg peroral dose ChEMBL. 17107796

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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