Detailed information for compound 84307

Basic information

Technical information
  • TDR Targets ID: 84307
  • Name: [4-(1-decylpiperidine-3-carbonyl)-2,5-dimethy lpiperazin-1-yl]-(1-decylpiperidin-3-yl)metha none
  • MW: 617.004 | Formula: C38H72N4O2
  • H donors: 0 H acceptors: 2 LogP: 9.85 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCN1CCCC(C1)C(=O)N1CC(C)N(CC1C)C(=O)C1CCCN(C1)CCCCCCCCCC
  • InChi: 1S/C38H72N4O2/c1-5-7-9-11-13-15-17-19-25-39-27-21-23-35(31-39)37(43)41-29-34(4)42(30-33(41)3)38(44)36-24-22-28-40(32-36)26-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3
  • InChiKey: RXYAKHUEQTZFMD-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-(1-decylpiperidine-3-carbonyl)-2,5-dimethyl-piperazin-1-yl]-(1-decyl-3-piperidyl)methanone
  • (1-decyl-3-piperidinyl)-[4-[(1-decyl-3-piperidinyl)-oxomethyl]-2,5-dimethyl-1-piperazinyl]methanone
  • (1-decylpiperidin-3-yl)-[4-(1-decylpiperidin-3-yl)carbonyl-2,5-dimethyl-piperazin-1-yl]methanone
  • [4-(1-decylnipecotoyl)-2,5-dimethyl-piperazino]-(1-decyl-3-piperidyl)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
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0752 0.4302 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0752 0.4302 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0752 0.4302 0.6976
Echinococcus multilocularis kinesin family 1 0.1042 0.6688 0.687
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.0509 0.5
Brugia malayi Serotonin receptor 0.0975 0.6138 1
Loa Loa (eye worm) hypothetical protein 0.0752 0.4302 1
Echinococcus granulosus kinesin family 1 0.1042 0.6688 0.6666
Onchocerca volvulus 0.0237 0.0066 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Echinococcus multilocularis conserved hypothetical protein 0.1409 0.9705 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.0384 0.1279 0.2865
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.0509 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.0509 1
Schistosoma mansoni hypothetical protein 0.0907 0.5575 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0752 0.4302 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.8 uM Inhibitory activity against human platelet aggregation. ChEMBL. 7837229
IC50 (functional) = 23.8 uM Inhibitory activity against human platelet aggregation. ChEMBL. 7837229
logP (ADMET) = 10.096 Partition coefficient (logP) ChEMBL. 7837229

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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