TDR Targets

Basic information

Technical information

TDR Targets ID: 1389719
Name: 1-[(1-cyclohexyltetrazol-5-yl)-(2-methoxyphen yl)methyl]-4-ethylpiperazine hydrochloride
MW: 420.979 | Formula: C21H33ClN6O
H donors: 0 H acceptors: 3 LogP: 3.79 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCN(CC1)C(c1nnnn1C1CCCCC1)c1ccccc1OC.Cl
InChi: 1S/C21H32N6O.ClH/c1-3-25-13-15-26(16-14-25)20(18-11-7-8-12-19(18)28-2)21-22-23-24-27(21)17-9-5-4-6-10-17;/h7-8,11-12,17,20H,3-6,9-10,13-16H2,1-2H3;1H
InChiKey: ZNKHEWHSTKKFQA-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

1-[(1-cyclohexyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-ethyl-piperazine hydrochloride
1-[(1-cyclohexyl-5-tetrazolyl)-(2-methoxyphenyl)methyl]-4-ethylpiperazine hydrochloride
1-[(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-ethyl-piperazine hydrochloride
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-4-ethyl-piperazine
MLS000070831
SMR000004842

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bacillus anthracis	Anthrax lethal factor	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2731	0.3172
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0104	0.2731	0.5
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Onchocerca volvulus		0.0104	0.2731	0.2731
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Mycobacterium tuberculosis	Conserved protein	0.0104	0.2731	0.5
Leishmania major	prostaglandin f synthase, putative	0.0104	0.2731	0.5
Loa Loa (eye worm)	oxidoreductase	0.0104	0.2731	0.3172
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0104	0.2731	0.5
Giardia lamblia	Aldose reductase	0.0104	0.2731	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8611	1
Onchocerca volvulus		0.0104	0.2731	0.2731
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0104	0.2731	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0104	0.2731	0.5
Echinococcus multilocularis	aldo keto reductase	0.0104	0.2731	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0104	0.2731	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0104	0.2731	0.5
Echinococcus multilocularis	aldo keto reductase	0.0104	0.2731	1
Onchocerca volvulus		0.0104	0.2731	0.2731
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Mycobacterium leprae	Possible oxidoreductase	0.0104	0.2731	0.5
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0104	0.2731	0.5
Trypanosoma brucei	aldo/keto reductase, putative	0.0104	0.2731	0.5
Onchocerca volvulus		0.0104	0.2731	0.2731
Onchocerca volvulus		0.0104	0.2731	0.2731
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0104	0.2731	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0104	0.2731	0.3172
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0104	0.2731	0.3172
Schistosoma mansoni	aldo-keto reductase	0.0104	0.2731	1
Mycobacterium ulcerans	hypothetical protein	0.0104	0.2731	0.5
Entamoeba histolytica	aldose reductase, putative	0.0104	0.2731	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Giardia lamblia	Aldose reductase	0.0104	0.2731	0.5
Leishmania major	aldo-keto reductase-like protein	0.0104	0.2731	0.5
Schistosoma mansoni	aldo-keto reductase	0.0104	0.2731	1
Onchocerca volvulus		0.0104	0.2731	0.2731
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0104	0.2731	0.5
Echinococcus multilocularis	aldo keto reductase	0.0104	0.2731	1
Plasmodium falciparum	aldehyde reductase, putative	0.0104	0.2731	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0104	0.2731	0.3172
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Toxoplasma gondii	aldose reductase, putative	0.0104	0.2731	1
Loa Loa (eye worm)	oxidoreductase	0.0104	0.2731	0.3172
Brugia malayi	Pre-SET motif family protein	0.0251	0.8611	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Loa Loa (eye worm)	oxidoreductase	0.0104	0.2731	0.3172
Echinococcus granulosus	voltage gated potassium channel subunit	0.0104	0.2731	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0104	0.2731	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Echinococcus granulosus	hypothetical protein	0.0104	0.2731	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0104	0.2731	1
Loa Loa (eye worm)	oxidoreductase	0.0104	0.2731	0.3172
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0104	0.2731	0.3172
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Mycobacterium ulcerans	oxidoreductase	0.0104	0.2731	0.5
Schistosoma mansoni	potassium channel beta	0.0104	0.2731	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0104	0.2731	0.5
Echinococcus granulosus	aldo keto reductase	0.0104	0.2731	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0104	0.2731	0.3172
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0104	0.2731	1
Echinococcus granulosus	aldo keto reductase	0.0104	0.2731	1
Plasmodium vivax	aldehyde reductase, putative	0.0104	0.2731	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0104	0.2731	0.5
Echinococcus granulosus	aldo keto reductase	0.0104	0.2731	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0104	0.2731	0.3172
Entamoeba histolytica	aldose reductase, putative	0.0104	0.2731	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Trypanosoma cruzi	aldo-keto reductase	0.0104	0.2731	0.5
Brugia malayi	NADH-dependent xylose reductase	0.0104	0.2731	0.3172
Plasmodium falciparum	aldo-keto reductase, putative	0.0104	0.2731	0.5
Entamoeba histolytica	aldose reductase, putative	0.0104	0.2731	0.5
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0104	0.2731	0.5
Onchocerca volvulus		0.0104	0.2731	0.2731
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0104	0.2731	1
Toxoplasma gondii	aldo-keto reductase	0.0104	0.2731	1
Trypanosoma brucei	prostaglandin f synthase	0.0104	0.2731	0.5
Loa Loa (eye worm)	oxidoreductase	0.0104	0.2731	0.3172
Echinococcus multilocularis	aldo keto reductase	0.0104	0.2731	1
Schistosoma mansoni	pol-related	0.0104	0.2731	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

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

ChEMBL: CHEMBL1528054

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 1389719