Detailed information for compound 1316858

Basic information

Technical information
  • TDR Targets ID: 1316858
  • Name: 1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide
  • MW: 380.321 | Formula: C22H22BrN
  • H donors: 0 H acceptors: 0 LogP: 5.51 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CC[N+](C1)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
  • InChi: 1S/C22H22N.BrH/c1-3-11-21(12-4-1)15-9-19-23(17-7-8-18-23)20-10-16-22-13-5-2-6-14-22;/h1-6,11-14H,7-8,17-20H2;1H/q+1;/p-1
  • InChiKey: BCXCHEAFASGZJO-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000174532
  • 1,1-Bis-(3-phenyl-prop-2-ynyl)-pyrrolidinium
  • MLS000559424

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus GLI-Kruppel family member GLI1 Starlite/ChEMBL No references
Mus musculus wingless-type MMTV integration site family, member 3A Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) zinc finger protein Get druggable targets OG5_130785 All targets in OG5_130785
Echinococcus multilocularis zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Zinc finger, C2H2 type family protein Get druggable targets OG5_130785 All targets in OG5_130785
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
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
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
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 %
Brugia malayi Wnt-2 protein precursor wingless-type MMTV integration site family, member 3A 352 aa 355 aa 39.7 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus zinc finger transcription factor gli2 0.0373 0.3577 0.4714
Loa Loa (eye worm) zinc finger protein 0.0373 0.3577 1
Echinococcus multilocularis tumor protein p63 0.035 0.3326 0.3187
Echinococcus granulosus microtubule associated protein 2 0.073 0.7361 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1186 0.3316
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0124 0.0937 0.5
Echinococcus granulosus tumor protein p63 0.035 0.3326 0.4362
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0203 0.0568
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0124 0.0937 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0177 0.0495
Brugia malayi Zinc finger, C2H2 type family protein 0.0373 0.3577 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0177 0.0495
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0124 0.0937 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.1186 1
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0124 0.0937 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0203 0.0568
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.016 0.0218
Schistosoma mansoni microtubule-associated protein tau 0.073 0.7361 1
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0124 0.0937 0.5
Echinococcus granulosus leucine aminopeptidase protein 0.0124 0.0937 0.1026
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0124 0.0937 0.5
Echinococcus multilocularis microtubule associated protein 2 0.073 0.7361 0.7306
Loa Loa (eye worm) hypothetical protein 0.0051 0.016 0.0448
Plasmodium falciparum M17 leucyl aminopeptidase 0.0124 0.0937 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0177 0.0495
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0124 0.0937 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0203 0.0276
Loa Loa (eye worm) hypothetical protein 0.0148 0.1186 0.3316
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0124 0.0937 0.5
Echinococcus multilocularis leucine aminopeptidase protein 0.0124 0.0937 0.0749
Toxoplasma gondii leucyl aminopeptidase LAP 0.0124 0.0937 0.5
Echinococcus multilocularis zinc finger transcription factor gli2 0.0373 0.3577 0.3444
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0203 0.0276
Mycobacterium ulcerans leucyl aminopeptidase 0.0124 0.0937 0.5
Brugia malayi hypothetical protein 0.0148 0.1186 0.3316
Chlamydia trachomatis cytosol aminopeptidase 0.0124 0.0937 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.1186 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0203 0.0276
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0177 0.0495

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 5.3 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 8.34 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3323 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) 4.6109 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) 5.0119 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) 10 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) 13.1154 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) = 14.1254 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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