Detailed information for compound 1281099

Basic information

Technical information
  • TDR Targets ID: 1281099
  • Name: 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxypheny l)ethyl]tetrazol-5-yl]methyl]-4-prop-2-enylpi perazine hydrochloride
  • MW: 519.467 | Formula: C25H32Cl2N6O2
  • H donors: 0 H acceptors: 3 LogP: 4.85 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCN1CCN(CC1)C(c1nnnn1CCc1ccc(c(c1)OC)OC)c1ccc(cc1)Cl.Cl
  • InChi: 1S/C25H31ClN6O2.ClH/c1-4-12-30-14-16-31(17-15-30)24(20-6-8-21(26)9-7-20)25-27-28-29-32(25)13-11-19-5-10-22(33-2)23(18-19)34-3;/h4-10,18,24H,1,11-17H2,2-3H3;1H
  • InChiKey: QANQSGRWFMOGLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-allyl-4-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine hydrochloride
  • 1-allyl-4-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-tetrazolyl]methyl]piperazine hydrochloride
  • 1-[(4-chlorophenyl)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrazol-5-yl]methyl]-4-prop-2-enyl-piperazine hydrochloride
  • 1-Allyl-4-((4-chloro-phenyl)-{1-[2-(3,4-dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-methyl)-piperazine
  • MLS000073361
  • SMR000005111
  • MLS000880336

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis beta-hexosaminidase, putative 0.0124 0.6001 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0124 0.6001 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2316 0.2316
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0198 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2316 0.2316
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0198 1 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0124 0.6001 1
Schistosoma mansoni beta-hexosaminidase B 0.0198 1 1
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0124 0.6001 0.6001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2316 0.2316
Schistosoma mansoni beta-hexosaminidase B 0.0198 1 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0046 0.1817 0.1817
Onchocerca volvulus Hexosaminidase D homolog 0.0046 0.1817 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1817 0.1817
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2316 0.2316
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2316 0.2316
Echinococcus granulosus beta hexosaminidase subunit beta 0.0198 1 1
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0124 0.6001 0.6001
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0198 1 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0198 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2316 0.2316
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0046 0.1817 0.1817
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2316 0.2316
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0124 0.6001 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1817 0.1817
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2316 0.2316
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0198 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2316 0.2316
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0198 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ] ChEMBL. No reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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