TDR Targets

Basic information

Technical information

TDR Targets ID: 1481582
Name: N-[2-(1-cyclohexenyl)ethyl]-4-[[(3,4-dioxo-2- piperidin-1-yl-1-cyclobutenyl)amino]methyl]cy clohexane-1-carboxamide
MW: 427.58 | Formula: C25H37N3O3
H donors: 2 H acceptors: 3 LogP: 3.73 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCC(CC1)CNC1=C(C(=O)C1=O)N1CCCCC1)NCCC1=CCCCC1
InChi: 1S/C25H37N3O3/c29-23-21(22(24(23)30)28-15-5-2-6-16-28)27-17-19-9-11-20(12-10-19)25(31)26-14-13-18-7-3-1-4-8-18/h7,19-20,27H,1-6,8-17H2,(H,26,31)
InChiKey: RNSFCNCKRDKVSZ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

N-[2-(1-cyclohexenyl)ethyl]-4-[[[3,4-dioxo-2-(1-piperidyl)-1-cyclobutenyl]amino]methyl]cyclohexane-1-carboxamide
N-[2-(1-cyclohexenyl)ethyl]-4-[[[3,4-dioxo-2-(1-piperidyl)-1-cyclobutenyl]amino]methyl]-1-cyclohexanecarboxamide
N-[2-(1-cyclohexenyl)ethyl]-4-[[(3,4-diketo-2-piperidino-1-cyclobutenyl)amino]methyl]cyclohexane-1-carboxamide
N-(2-cyclohex-1-en-1-ylethyl)-4-{[(3,4-dioxo-2-piperidin-1-ylcyclobut-1-en-1-yl)amino]methyl}cyclohexanecarboxamide
SMR000310156
MLS000660637

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0006	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0106	0.0666	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0106	0.0666	0.5
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0106	0.0666	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0106	0.0666	0.5
Toxoplasma gondii	histone lysine-specific demethylase	0.0106	0.0666	1
Echinococcus granulosus	SWI:SNF complex subunit SMARCC2	0.0044	0.0006	0.0012
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0106	0.0666	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.052	0.5096	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.1136	0.2032
Plasmodium vivax	hypothetical protein, conserved	0.0106	0.0666	0.5
Schistosoma mansoni	SWI/SNF complex-related	0.0044	0.0006	0.0012
Brugia malayi	amine oxidase, flavin-containing family protein	0.015	0.1136	0.2041
Mycobacterium ulcerans	oxidoreductase	0.0106	0.0666	0.5
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0106	0.0666	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0106	0.0666	0.5
Brugia malayi	SWIRM domain containing protein	0.0044	0.0006	0.0011
Onchocerca volvulus		0.0564	0.5567	0.5
Mycobacterium ulcerans	monoamine oxidase	0.0106	0.0666	0.5
Schistosoma mansoni	amine oxidase	0.0106	0.0666	0.1306
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0106	0.0666	0.1306
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
Giardia lamblia	hypothetical protein	0.0044	0.0006	0.5
Leishmania major	UDP-galactopyranose mutase	0.0106	0.0666	0.5
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0106	0.0666	0.5
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 falciparum	lysine-specific histone demethylase 1, putative	0.0106	0.0666	0.5
Entamoeba histolytica	SWIRM domain protein	0.0044	0.0006	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0106	0.0666	0.1306
Echinococcus multilocularis	SWI:SNF complex subunit SMARCC2	0.0044	0.0006	0.0006
Mycobacterium ulcerans	dehydrogenase	0.0106	0.0666	0.5
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
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0106	0.0666	0.5
Echinococcus multilocularis		0.0106	0.0666	0.0666
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
Brugia malayi	hypothetical protein	0.0106	0.0666	0.1196
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0666	0.1186
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.052	0.5096	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.3048 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)	9.285 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)	11.6891 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)	22.3872 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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

ChEMBL: CHEMBL1718021

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1481582