TDR Targets

Basic information

Technical information

TDR Targets ID: 1476841
Name: 1-[(1-tert-butyltetrazol-5-yl)-(2-chloropheny l)methyl]-4-(2-methoxyphenyl)piperazine hydro chloride
MW: 477.43 | Formula: C23H30Cl2N6O
H donors: 0 H acceptors: 3 LogP: 5.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)C(c1nnnn1C(C)(C)C)c1ccccc1Cl.Cl
InChi: 1S/C23H29ClN6O.ClH/c1-23(2,3)30-22(25-26-27-30)21(17-9-5-6-10-18(17)24)29-15-13-28(14-16-29)19-11-7-8-12-20(19)31-4;/h5-12,21H,13-16H2,1-4H3;1H
InChiKey: JNXAICPXKQMTEB-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-tert-butyl-5-tetrazolyl)-(2-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine hydrochloride
1-[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-(2-chlorophenyl)methyl]-4-(2-methoxyphenyl)piperazine hydrochloride
SMR000004881
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2-chloro-phenyl)-methyl]-4-(2-methoxy-phenyl)-piperazine
MLS000073779

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	calcium channel, voltage-dependent, T type, alpha 1H subunit	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129328	All targets in OG5_129328
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	Get druggable targets OG5_129328	All targets in OG5_129328
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_129328	All targets in OG5_129328

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0245	0.0871	1
Plasmodium vivax	lactate dehydrogenase	0.0631	1	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0631	1	1
Echinococcus multilocularis	neuropeptide s receptor	0.0558	0.8292	0.8129
Mycobacterium tuberculosis	Probable malate dehydrogenase Mdh	0.0245	0.0871	0.5
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0245	0.0871	0.5
Echinococcus granulosus	L lactate dehydrogenase	0.0385	0.4195	0.3641
Mycobacterium ulcerans	malate dehydrogenase	0.0245	0.0871	0.5
Entamoeba histolytica	malate dehydrogenase, putative	0.0631	1	1
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0245	0.0871	0.5
Toxoplasma gondii	malate dehydrogenase MDH	0.0631	1	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Loa Loa (eye worm)	hypothetical protein	0.0631	1	1
Trypanosoma brucei	glycosomal malate dehydrogenase	0.0245	0.0871	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Echinococcus granulosus	lactate dehydrogenase protein	0.0631	1	1
Plasmodium falciparum	malate dehydrogenase	0.0631	1	1
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0245	0.0871	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Giardia lamblia	Malate dehydrogenase	0.0245	0.0871	0.5
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0631	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Trypanosoma cruzi	malate dehydrogenase, putative	0.0245	0.0871	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Loa Loa (eye worm)	malate dehydrogenase	0.0245	0.0871	0.0742
Echinococcus multilocularis	lactate dehydrogenase a	0.0631	1	1
Trypanosoma brucei	mitochondrial malate dehydrogenase	0.0245	0.0871	0.5
Echinococcus multilocularis	lactate dehydrogenase protein	0.0631	1	1
Echinococcus granulosus	lactate dehydrogenase a	0.0631	1	1
Brugia malayi	Malate dehydrogenase, cytoplasmic	0.0245	0.0871	0.0742
Chlamydia trachomatis	malate dehydrogenase	0.0245	0.0871	0.5
Trypanosoma cruzi	malate dehydrogenase, putative	0.0245	0.0871	0.5
Echinococcus multilocularis	lactate dehydrogenase a	0.0631	1	1
Mycobacterium leprae	PROBABLE MALATE DEHYDROGENASE MDH	0.0245	0.0871	0.5
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0631	1	0.5
Trypanosoma cruzi	mitochondrial malate dehydrogenase, putative	0.0245	0.0871	0.5
Trypanosoma brucei	malate dehydrogenase-related	0.0245	0.0871	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	0.8292	0.8129
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0631	1	0.5
Plasmodium vivax	malate dehydrogenase, putative	0.0631	1	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0245	0.0871	1
Schistosoma mansoni	L-lactate dehydrogenase	0.0631	1	1
Echinococcus granulosus	neuropeptide s receptor	0.0558	0.8292	0.8129
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Trypanosoma brucei	cytosolic malate dehydrogenase	0.0245	0.0871	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Echinococcus granulosus	lactate dehydrogenase a	0.0631	1	1
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0631	1	1
Plasmodium falciparum	L-lactate dehydrogenase	0.0631	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Brugia malayi	Probable malate dehydrogenase, mitochondrial precursor	0.0245	0.0871	0.0742
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0245	0.0871	1
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0631	1	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0558	0.8292	0.8129
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0245	0.0871	0.5
Leishmania major	malate dehydrogenase, putative	0.0631	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0245	0.0871	1
Schistosoma mansoni	malate dehydrogenase	0.0631	1	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0245	0.0871	1
Loa Loa (eye worm)	malate dehydrogenase	0.0245	0.0871	0.0742
Echinococcus multilocularis	L lactate dehydrogenase	0.0385	0.4195	0.3641

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	11.7 uM	PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]	ChEMBL.	No reference
Potency (functional)	4.6535 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)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Saccharomyces cerevisiae	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: CHEMBL1582324

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 1476841