TDR Targets

Basic information

Technical information

TDR Targets ID: 1433126
Name: 1-cyclohexyl-4-cyclopentyl-3-(4-methoxyphenyl )piperazine-2,5-dione
MW: 370.485 | Formula: C22H30N2O3
H donors: 0 H acceptors: 2 LogP: 3.8 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1N(C2CCCC2)C(=O)CN(C1=O)C1CCCCC1
InChi: 1S/C22H30N2O3/c1-27-19-13-11-16(12-14-19)21-22(26)23(17-7-3-2-4-8-17)15-20(25)24(21)18-9-5-6-10-18/h11-14,17-18,21H,2-10,15H2,1H3
InChiKey: ZTYTWLIPBTUJIQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

1-cyclohexyl-4-cyclopentyl-3-(4-methoxyphenyl)piperazine-2,5-quinone
MLS000046130
SMR000031739

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Entamoeba histolytica	hypothetical protein	0.0066	0	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0123	0.096	0.096
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0123	0.096	0.9002
Onchocerca volvulus		0.0123	0.096	1
Brugia malayi	Cytochrome P450 family protein	0.0108	0.0703	0.0703
Onchocerca volvulus		0.0123	0.096	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0123	0.096	0.096
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0123	0.096	0.096
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0123	0.096	0.9002
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0123	0.096	0.096
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Loa Loa (eye worm)	ACC-1 protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Loa Loa (eye worm)	CYP4Cod1	0.0228	0.2719	0.2719
Loa Loa (eye worm)	ACC-1 protein	0.0123	0.096	0.096
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0303	0.4001	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.013	0.1067	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0123	0.096	0.9002
Schistosoma mansoni	lipoxygenase	0.013	0.1067	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0123	0.096	0.096
Echinococcus granulosus	glycine receptor subunit beta	0.0123	0.096	0.9002
Loa Loa (eye worm)	LGC-31 protein	0.0123	0.096	0.096
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0123	0.096	0.096
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0123	0.096	0.096
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0123	0.096	0.9002
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0123	0.096	0.096
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Loa Loa (eye worm)	cytochrome P450	0.0108	0.0703	0.0703
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0123	0.096	0.9002
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0123	0.096	0.096
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0228	0.2719	0.5469
Brugia malayi	Cation transporter family protein	0.0123	0.096	0.096
Echinococcus multilocularis	glycine receptor subunit beta	0.0123	0.096	0.9002
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0108	0.0703	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0123	0.096	0.9002
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0123	0.096	0.9002
Echinococcus multilocularis		0.0108	0.0703	0.6588
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0894	0.0894
Brugia malayi	Cytochrome P450 family protein	0.0228	0.2719	0.2719
Onchocerca volvulus	Putative nachr subunit	0.0123	0.096	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0123	0.096	0.096
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0123	0.096	0.9002
Brugia malayi	cytochrome P450	0.0108	0.0703	0.0703
Onchocerca volvulus		0.0123	0.096	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0659	1	1
Leishmania major	cytochrome p450-like protein	0.0228	0.2719	1
Schistosoma mansoni	cytochrome P450	0.0108	0.0703	0.6588
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Echinococcus granulosus	cytochrome P450 2K1	0.0108	0.0703	0.6588
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0123	0.096	0.9002
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0123	0.096	0.9002
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0123	0.096	0.9002
Brugia malayi	Cation transporter family protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Trypanosoma cruzi	cytochrome P450, putative	0.0228	0.2719	1
Loa Loa (eye worm)	hypothetical protein	0.0602	0.904	0.904
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0123	0.096	0.096
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0123	0.096	0.9002
Mycobacterium leprae	Conserved hypothetical protein	0.0108	0.0703	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0123	0.096	0.9002
Loa Loa (eye worm)	cytochrome P450 family protein	0.0228	0.2719	0.2719
Echinococcus granulosus	glycine receptor subunit beta	0.0123	0.096	0.9002
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0123	0.096	0.9002
Schistosoma mansoni	hypothetical protein	0.0108	0.0703	0.6588
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Mycobacterium leprae	putative cytochrome p450	0.0108	0.0703	0.5
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0123	0.096	0.096
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0123	0.096	0.9002
Loa Loa (eye worm)	cytochrome P450 family protein	0.0228	0.2719	0.2719
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0123	0.096	0.9002
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0123	0.096	0.9002
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0123	0.096	0.9002
Onchocerca volvulus		0.0123	0.096	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0123	0.096	0.9002
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0123	0.096	0.9002
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0123	0.096	0.9002
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0123	0.096	0.9002
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Trypanosoma cruzi	cytochrome P450, putative	0.0228	0.2719	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0326	0.4389	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3567	0.8685
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0123	0.096	0.096
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0123	0.096	0.9002
Brugia malayi	Cytochrome P450 family protein	0.0228	0.2719	0.2719
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0123	0.096	0.096
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0123	0.096	0.096
Onchocerca volvulus		0.0123	0.096	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0123	0.096	0.096
Onchocerca volvulus		0.0123	0.096	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0123	0.096	0.9002
Echinococcus multilocularis	nAChR subunit	0.0123	0.096	0.9002
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0123	0.096	0.096
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Echinococcus granulosus	nAChR subunit	0.0123	0.096	0.9002
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0123	0.096	0.9002
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.013	0.1067	1
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0123	0.096	0.096
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0123	0.096	0.9002
Trypanosoma brucei	cytochrome P450, putative	0.0228	0.2719	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0123	0.096	0.9002
Schistosoma mansoni	nAChR subunit	0.0123	0.096	0.9002
Loa Loa (eye worm)	cytochrome P450 family protein	0.039	0.5453	0.5453
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Schistosoma mansoni	lipoxygenase	0.0091	0.0408	0.3827
Loa Loa (eye worm)	hypothetical protein	0.0123	0.096	0.096
Brugia malayi	Cytochrome P450 family protein	0.039	0.5453	0.5453
Echinococcus multilocularis	glycine receptor subunit beta	0.0123	0.096	0.9002
Brugia malayi	Cation transporter family protein	0.0123	0.096	0.096
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0326	0.4389	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7943 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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)	18.526 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (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: CHEMBL1579194

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1433126