Detailed information for compound 1292286

Basic information

Technical information
  • TDR Targets ID: 1292286
  • Name: N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-(1- propan-2-ylpiperidin-4-yl)oxybenzamide
  • MW: 408.533 | Formula: C25H32N2O3
  • H donors: 1 H acceptors: 1 LogP: 4.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC1CCc2c1cccc2
  • InChi: 1S/C25H32N2O3/c1-17(2)27-14-12-20(13-15-27)30-24-16-19(9-11-23(24)29-3)25(28)26-22-10-8-18-6-4-5-7-21(18)22/h4-7,9,11,16-17,20,22H,8,10,12-15H2,1-3H3,(H,26,28)
  • InChiKey: HOSJPJROAGJOCT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-indan-1-yl-3-[(1-isopropyl-4-piperidyl)oxy]-4-methoxy-benzamide
  • N-(1-indanyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide
  • N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxy-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 5 (sodium/choline cotransporter), member 7 Starlite/ChEMBL References
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi GH02984p Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum High affinity choline transporter 1, putative Get druggable targets OG5_131601 All targets in OG5_131601
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
Echinococcus granulosus high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma japonicum IPR001734,Na+/solute symporter,domain-containing Get druggable targets OG5_131601 All targets in OG5_131601
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni high-affinity choline transporter Get druggable targets OG5_131601 All targets in OG5_131601
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131601 All targets in OG5_131601
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0171 0.3979 0.3979
Schistosoma mansoni hypothetical protein 0.0016 0.0197 0.0197
Schistosoma mansoni cpg binding protein 0.0037 0.0709 0.0709
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0047 0.0107
Schistosoma mansoni hypothetical protein 0.0011 0.009 0.009
Schistosoma mansoni smad1 5 8 and 0.0017 0.0223 0.0223
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1335 0.1335
Brugia malayi MH1 domain containing protein 0.0009 0.0043 0.0043
Echinococcus multilocularis cpg binding protein 0.0037 0.0709 0.0709
Echinococcus multilocularis smad 0.0017 0.0223 0.0223
Brugia malayi hypothetical protein 0.0035 0.068 0.068
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0223 0.0223
Loa Loa (eye worm) FYVE zinc finger family protein 0.0014 0.0154 0.0154
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0046 0.0943 0.0943
Onchocerca volvulus 0.0046 0.0943 0.2124
Trichomonas vaginalis phosphatidylinositol-4-phosphate 5-kinase type II, putative 0.0014 0.0154 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0223 0.0223
Echinococcus multilocularis phosphatidylinositol phosphate 5 kinase type III 0.0014 0.0154 0.0154
Brugia malayi RNA binding protein 0.0062 0.1335 0.1335
Echinococcus multilocularis GPCR, family 2 0.0016 0.0197 0.0197
Brugia malayi CXXC zinc finger family protein 0.0035 0.0661 0.0661
Brugia malayi MH1 domain containing protein 0.0017 0.0223 0.0223
Schistosoma mansoni dep domain containing protein 0.0009 0.0047 0.0047
Echinococcus multilocularis solute carrier family 5 0.0046 0.0943 0.0943
Schistosoma mansoni dishevelled 0.0009 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0034 0.0635 0.0635
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0046 0.0943 0.6555
Toxoplasma gondii phosphatidylinositol-4-phosphate 5-Kinase 0.0014 0.0154 0.0779
Schistosoma mansoni smad 0.0017 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0009 0.0047 0.0047
Echinococcus granulosus sodium:myo inositol cotransporter 0.0046 0.0943 0.0943
Brugia malayi Pip kinase protein 2 0.0171 0.3979 0.3979
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0047 0.0047
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0047 0.0047
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.068 0.068
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.068 0.068
Schistosoma mansoni inositol transporter 0.0046 0.0943 0.0943
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0423 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0423 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1012 0.1012
Brugia malayi hypothetical protein 0.0009 0.0047 0.0047
Brugia malayi TAR-binding protein 0.0062 0.1335 0.1335
Echinococcus granulosus phosphatidylinositol phosphate 5 kinase type III 0.0014 0.0154 0.0154
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.019 0.4439 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0423 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0423 1
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0171 0.3979 0.3979
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0029 0.0029
Brugia malayi hypothetical protein 0.0009 0.0047 0.0047
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1335 0.1335
Entamoeba histolytica hypothetical protein 0.0035 0.068 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0197 0.0197
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1012 0.1012
Loa Loa (eye worm) hypothetical protein 0.0025 0.0423 0.0423
Echinococcus granulosus Phosphatidylinositol 4 phosphate 5 kinase type 1 0.0014 0.0154 0.0154
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0047 0.0047
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1335 0.1335
Echinococcus granulosus cpg binding protein 0.0037 0.0709 0.0709
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0014 0.0154 0.0154
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0223 0.0223
Echinococcus granulosus sodium:glucose cotransporter 0.0046 0.0943 0.0943
Onchocerca volvulus 0.0171 0.3979 0.8963
Loa Loa (eye worm) FYVE finger-containing phosphoinositide kinase 0.0014 0.0154 0.0154
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1414 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0047 0.0047
Schistosoma mansoni sodium/solute symporter 0.0046 0.0943 0.0943
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0047 0.0047
Schistosoma mansoni hypothetical protein 0.0016 0.0197 0.0197
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1335 0.1335
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0077 0.0077
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0047 0.0047
Echinococcus granulosus Smad4 0.0017 0.0223 0.0223
Brugia malayi MH1 domain containing protein 0.0009 0.0043 0.0043
Schistosoma mansoni cpg binding protein 0.0035 0.0661 0.0661
Brugia malayi hypothetical protein 0.0025 0.0423 0.0423
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0046 0.0943 0.0943
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0047 0.0047
Brugia malayi Pip kinase protein 1 0.0014 0.0154 0.0154
Loa Loa (eye worm) hypothetical protein 0.0046 0.0943 0.0943
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0223 0.0223
Schistosoma mansoni smad1 5 8 and 0.0017 0.0223 0.0223
Loa Loa (eye worm) histone methyltransferase 0.0011 0.008 0.008
Schistosoma mansoni hypothetical protein 0.0016 0.0197 0.0197
Echinococcus granulosus sodium:glucose cotransporter 2 0.0046 0.0943 0.0943
Brugia malayi FYVE finger-containing phosphoinositide kinase, putative 0.0014 0.0154 0.0154
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0197 0.0197
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0047 0.0047
Loa Loa (eye worm) Smad1 0.0017 0.0223 0.0223
Brugia malayi N-terminal motif family protein 0.019 0.4439 0.4439
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.008 0.008
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0047 0.0047
Brugia malayi Smad1 0.0017 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0049 0.1012 0.1012
Loa Loa (eye worm) hypothetical protein 0.0009 0.0047 0.0047
Onchocerca volvulus 0.0009 0.0047 0.0107
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0047 0.0047
Brugia malayi Sodium:solute symporter family protein 0.0046 0.0943 0.0943
Entamoeba histolytica hypothetical protein 0.0035 0.068 1
Giardia lamblia Hypothetical protein 0.0014 0.0154 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0423 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0047 0.0047
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0171 0.3979 0.3979
Echinococcus multilocularis Smad4 0.0017 0.0223 0.0223
Schistosoma mansoni cpg binding protein 0.0037 0.0709 0.0709
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type I 0.0014 0.0154 0.0154
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0046 0.0943 0.0943
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.019 0.4439 0.4439
Brugia malayi DIX domain containing protein 0.0009 0.0047 0.0047
Echinococcus granulosus GPCR family 2 0.0016 0.0197 0.0197
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0047 0.0047
Loa Loa (eye worm) pip kinase 2 0.0171 0.3979 0.3979
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0423 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.1335 0.1335
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1012 0.1012
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0223 0.0223
Schistosoma mansoni hypothetical protein 0.0016 0.0197 0.0197
Schistosoma mansoni hypothetical protein 0.0034 0.0635 0.0635
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0635 0.0635
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0046 0.0943 0.0943
Echinococcus multilocularis Phosphatidylinositol 4 phosphate 5 kinase type 1 0.0014 0.0154 0.0154
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0047 0.0047
Leishmania major hypothetical protein, conserved 0.0025 0.0423 1
Brugia malayi hypothetical protein 0.0016 0.0209 0.0209
Brugia malayi MH1 domain containing protein 0.0017 0.0223 0.0223
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0197 0.0197
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0423 0.2748
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0661 0.0661
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0029 0.0029
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0047 0.0047
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1335 0.1335
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0047 0.0047
Toxoplasma gondii phosphatidylinositol-4-phosphate 5-kinase 0.0014 0.0154 0.0779
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.009 0.009
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0197 0.0197
Trichomonas vaginalis phosphatidylinositol-4-phosphate 5-kinase type II, putative 0.0014 0.0154 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1335 0.1335
Loa Loa (eye worm) nuclear factor I 0.0009 0.0043 0.0043
Schistosoma mansoni smad1 5 8 and 0.0017 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0009 0.0043 0.0043
Entamoeba histolytica hypothetical protein 0.0035 0.068 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 0.5729 0.5729
Schistosoma mansoni Smad4 0.0017 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0016 0.0197 0.0197
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1335 0.1335
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0047 0.0047
Echinococcus granulosus smad 0.0017 0.0223 0.0223
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0047 0.0047
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0171 0.3979 0.3979
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0197 0.0197
Schistosoma mansoni inositol transporter 0.0046 0.0943 0.0943
Schistosoma mansoni dishevelled 0.0009 0.0047 0.0047
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1335 0.1335
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1335 0.1335
Schistosoma mansoni hypothetical protein 0.0035 0.068 0.068
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0029 0.0029
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0029 0.0029
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.068 0.068
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.009 0.009
Toxoplasma gondii phosphatidylinositol-4-phosphate 5-Kinase 0.0014 0.0154 0.0779
Loa Loa (eye worm) RNA binding protein 0.0062 0.1335 0.1335
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0197 0.0197
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1604 0.1604
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0171 0.3979 0.3979
Echinococcus granulosus solute carrier family 5 0.0046 0.0943 0.0943
Brugia malayi MH2 domain containing protein 0.0017 0.0223 0.0223
Entamoeba histolytica hypothetical protein 0.0035 0.068 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0029 0.0029
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0223 0.0223
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0014 0.0154 0.0154
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.008 0.008
Giardia lamblia Phosphatidylinositol-4-phosphate 5-kinase, putative 0.0014 0.0154 0.5
Brugia malayi MH2 domain containing protein 0.0017 0.0223 0.0223
Loa Loa (eye worm) pip kinase 1 0.0014 0.0154 0.0154
Loa Loa (eye worm) transcription factor SMAD2 0.0244 0.5729 0.5729
Onchocerca volvulus 0.0035 0.0661 0.1489
Schistosoma mansoni phosphatidylinositol-4-phosphate-5-kinaseputativ e 0.0014 0.0154 0.0154
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0223 0.0223
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0047 0.0047
Brugia malayi MH2 domain containing protein 0.0244 0.5729 0.5729

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 2.116991727 uM PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 3.355205776 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 3.36 uM Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay ChEMBL. 25801932
IC50 (functional) 5.552780004 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222] ChEMBL. No reference
Potency (functional) 7.3753 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 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) 18.526 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) 20.5878 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) 29.081 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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

1 literature reference was collected for this gene.

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