Detailed information for compound 1361294

Basic information

Technical information
  • TDR Targets ID: 1361294
  • Name: 2-(3-bromophenyl)-N-(1-methylpiperidin-4-yl)q uinoline-4-carboxamide
  • MW: 424.334 | Formula: C22H22BrN3O
  • H donors: 1 H acceptors: 2 LogP: 4.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)NC(=O)c1cc(nc2c1cccc2)c1cccc(c1)Br
  • InChi: 1S/C22H22BrN3O/c1-26-11-9-17(10-12-26)24-22(27)19-14-21(15-5-4-6-16(23)13-15)25-20-8-3-2-7-18(19)20/h2-8,13-14,17H,9-12H2,1H3,(H,24,27)
  • InChiKey: CEQMJJYZMKMQLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-bromophenyl)-N-(1-methyl-4-piperidyl)quinoline-4-carboxamide
  • 2-(3-bromophenyl)-N-(1-methyl-4-piperidinyl)-4-quinolinecarboxamide
  • 2-(3-bromophenyl)-N-(1-methyl-4-piperidyl)cinchoninamide
  • IVK/1257552

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.8052 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.5275 0.615
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.4856
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Schistosoma mansoni hypothetical protein 0.0014 0.1265 0.1265
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.372
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.1681
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.1265 0.1796
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Leishmania major hypothetical protein, conserved 0.003 0.3713 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Brugia malayi hypothetical protein 0.002 0.214 0.1826
Loa Loa (eye worm) hypothetical protein 0.003 0.3713 0.3984
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.5275 0.5275
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.1704
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8052 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.372
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.372
Brugia malayi hypothetical protein 0.003 0.3713 0.4001
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.372
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5275 0.616
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8052 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3713 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.372
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.372
Echinococcus granulosus cpg binding protein 0.0037 0.4619 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3713 0.5
Onchocerca volvulus 0.0035 0.4331 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.1265 0.1796
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8052 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.1681
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.4842
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.1704
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 14.1254 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 31.6228 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) = 35.4813 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
Homo sapiens ChEMBL23
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.

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