Detailed information for compound 1484563

Basic information

Technical information
  • TDR Targets ID: 1484563
  • Name: N-[2-(1-cyclohexenyl)ethyl]-4-[[[2-(4-methylp iperidin-1-yl)-3,4-dioxo-1-cyclobutenyl]amino ]methyl]cyclohexane-1-carboxamide
  • MW: 441.606 | Formula: C26H39N3O3
  • H donors: 2 H acceptors: 3 LogP: 4.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C1=C(C(=O)C1=O)NCC1CCC(CC1)C(=O)NCCC1=CCCCC1
  • InChi: 1S/C26H39N3O3/c1-18-12-15-29(16-13-18)23-22(24(30)25(23)31)28-17-20-7-9-21(10-8-20)26(32)27-14-11-19-5-3-2-4-6-19/h5,18,20-21,28H,2-4,6-17H2,1H3,(H,27,32)
  • InChiKey: BCWKHXPWSCEILF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(1-cyclohexenyl)ethyl]-4-[[[2-(4-methyl-1-piperidyl)-3,4-dioxo-1-cyclobutenyl]amino]methyl]cyclohexane-1-carboxamide
  • N-[2-(1-cyclohexenyl)ethyl]-4-[[[2-(4-methyl-1-piperidinyl)-3,4-dioxo-1-cyclobutenyl]amino]methyl]-1-cyclohexanecarboxamide
  • N-[2-(1-cyclohexenyl)ethyl]-4-[[[3,4-diketo-2-(4-methyl-1-piperidyl)-1-cyclobutenyl]amino]methyl]cyclohexane-1-carboxamide
  • MLS000660615
  • N-(2-cyclohex-1-en-1-ylethyl)-4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)cyclohexanecarboxamide
  • SMR000310134

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Mycobacterium ulcerans oxidoreductase 0.0106 0.0666 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0106 0.0666 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.015 0.1136 0.2041
Trypanosoma cruzi UDP-galactopyranose mutase 0.0106 0.0666 0.5
Onchocerca volvulus 0.0564 0.5567 0.5
Brugia malayi SWIRM domain containing protein 0.0044 0.0006 0.0011
Echinococcus granulosus lysine specific histone demethylase 1A 0.0106 0.0666 0.1306
Mycobacterium ulcerans monoamine oxidase 0.0106 0.0666 0.5
Schistosoma mansoni amine oxidase 0.0106 0.0666 0.1306
Leishmania major UDP-galactopyranose mutase 0.0106 0.0666 0.5
Giardia lamblia hypothetical protein 0.0044 0.0006 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0106 0.0666 1
Loa Loa (eye worm) hypothetical protein 0.0564 0.5567 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.052 0.5096 0.5096
Plasmodium falciparum protoporphyrinogen oxidase 0.0106 0.0666 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.0666 0.1186
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0106 0.0666 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0106 0.0666 0.5
Entamoeba histolytica SWIRM domain protein 0.0044 0.0006 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0106 0.0666 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0106 0.0666 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0006 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0106 0.0666 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0106 0.0666 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0106 0.0666 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0106 0.0666 0.5
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0044 0.0006 0.0012
Loa Loa (eye worm) hypothetical protein 0.015 0.1136 0.2032
Echinococcus granulosus lysine specific histone demethylase 1A 0.052 0.5096 1
Plasmodium vivax hypothetical protein, conserved 0.0106 0.0666 0.5
Schistosoma mansoni SWI/SNF complex-related 0.0044 0.0006 0.0012
Echinococcus multilocularis 0.0106 0.0666 0.0666
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0106 0.0666 0.5
Loa Loa (eye worm) hypothetical protein 0.052 0.5096 0.9154
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0006 0.5
Brugia malayi SWIRM domain containing protein 0.0564 0.5567 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0106 0.0666 0.5
Plasmodium vivax hypothetical protein, conserved 0.0106 0.0666 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0106 0.0666 0.0666
Loa Loa (eye worm) hypothetical protein 0.0106 0.0666 0.1186
Brugia malayi hypothetical protein 0.0106 0.0666 0.1196
Schistosoma mansoni Lysine-specific histone demethylase 1 0.052 0.5096 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0106 0.0666 0.1306
Mycobacterium ulcerans dehydrogenase 0.0106 0.0666 0.5
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0044 0.0006 0.0006
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0106 0.0666 0.5
Entamoeba histolytica SWIRM domain protein 0.0044 0.0006 1
Schistosoma mansoni amine oxidase 0.0106 0.0666 0.1306
Loa Loa (eye worm) hypothetical protein 0.052 0.5096 0.9154
Entamoeba histolytica hypothetical protein 0.0044 0.0006 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0106 0.0666 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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