Detailed information for compound 1613095

Basic information

Technical information
  • TDR Targets ID: 1613095
  • Name: [1-(1-cyclopentenyloxy)-1-ethoxypropan-2-yl]s elanylbenzene
  • MW: 325.305 | Formula: C16H22O2Se
  • H donors: 0 H acceptors: 0 LogP: 4.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(C([Se]c1ccccc1)C)OC1=CCCC1
  • InChi: 1S/C16H22O2Se/c1-3-17-16(18-14-9-7-8-10-14)13(2)19-15-11-5-4-6-12-15/h4-6,9,11-13,16H,3,7-8,10H2,1-2H3
  • InChiKey: MIRPPMPAFXJOPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(1-cyclopentenyloxy)-2-ethoxy-1-methyl-ethyl]selanylbenzene
  • [[2-(1-cyclopentenyloxy)-2-ethoxy-1-methylethyl]seleno]benzene
  • [[2-(1-cyclopentenyloxy)-2-ethoxy-1-methyl-ethyl]seleno]benzene
  • [1-(1-cyclopentenyloxy)-1-ethoxy-propan-2-yl]selanylbenzene
  • AIDS-138758
  • AIDS138758
  • NSC646196
  • NCI60_015930
  • ((2-(1-Cyclopenten-1-yloxy)-2-ethoxy-1-methylethyl)seleno)benzene

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 histone-lysine n-methyltransferase setb1 0.0021 0.0473 0.065
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0133 0.0177
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0564 0.0775
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0133 0.0183
Mycobacterium leprae Probable lipase LipE 0.0042 0.1295 0.5
Echinococcus multilocularis smad 0.0009 0.0045 0.0062
Plasmodium falciparum LCCL domain-containing protein 0.0023 0.0564 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0133 0.0183
Schistosoma mansoni hypothetical protein 0.0018 0.0388 0.0532
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0028 0.0765 0.105
Onchocerca volvulus 0.0023 0.0564 0.3711
Schistosoma mansoni smad1 5 8 and 0.0009 0.0045 0.0062
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0133 0.0183
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0133 0.0183
Schistosoma mansoni rab6-interacting 0.0023 0.0564 0.0775
Echinococcus granulosus RUN 0.0023 0.0564 0.0775
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.1295 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0133 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0133 0.0177
Onchocerca volvulus 0.0042 0.1295 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0028 0.0765 0.105
Echinococcus granulosus GPCR family 2 0.0018 0.0388 0.0532
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0133 0.0183
Mycobacterium ulcerans beta-lactamase 0.0042 0.1295 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1295 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0564 0.1041
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0564 0.0775
Schistosoma mansoni smad 0.0009 0.0045 0.0062
Schistosoma mansoni bromodomain containing protein 0.0075 0.2592 0.356
Schistosoma mansoni hypothetical protein 0.0197 0.7282 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1295 0.2505
Schistosoma mansoni hypothetical protein 0.004 0.1209 0.166
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.1295 0.2505
Schistosoma mansoni rab6-interacting 0.0023 0.0564 0.0775
Schistosoma mansoni hypothetical protein 0.0024 0.0606 0.0832
Brugia malayi PHD-finger family protein 0.0031 0.0871 0.1655
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.1295 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1209 0.2332
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0564 0.0775
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0133 0.0177
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0133 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0133 0.0177
Brugia malayi ecdysteroid receptor 0.0012 0.0133 0.0177
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0133 0.0177
Loa Loa (eye worm) hypothetical protein 0.0018 0.0388 0.0687
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.1292 0.1774
Brugia malayi hypothetical protein 0.0023 0.0564 0.1041
Brugia malayi Bromodomain containing protein 0.0089 0.3118 0.6157
Loa Loa (eye worm) hypothetical protein 0.0042 0.1295 0.2505
Loa Loa (eye worm) histone methyltransferase 0.001 0.0079 0.0068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0133 0.0177
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0045 0.0062
Trichomonas vaginalis esterase, putative 0.0042 0.1295 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0045 0.0062
Echinococcus granulosus Smad4 0.0009 0.0045 0.0062
Loa Loa (eye worm) hypothetical protein 0.0042 0.1295 0.2505
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0445 0.0611
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0133 0.0183
Loa Loa (eye worm) hypothetical protein 0.0045 0.1401 0.2718
Onchocerca volvulus 0.0042 0.1295 1
Schistosoma mansoni cpg binding protein 0.0037 0.1128 0.1548
Schistosoma mansoni smad1 5 8 and 0.0009 0.0045 0.0062
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.1295 0.1779
Brugia malayi beta-lactamase family protein 0.0042 0.1295 0.2505
Onchocerca volvulus 0.0033 0.0968 0.7187
Loa Loa (eye worm) hypothetical protein 0.0082 0.2853 0.5626
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0564 0.0775
Loa Loa (eye worm) hypothetical protein 0.0051 0.1667 0.3249
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0606 0.1124
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0388 0.0687
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0133 0.0177
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0133 0.0177
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.2413 0.3313
Brugia malayi nuclear hormone receptor 0.0012 0.0133 0.0177
Echinococcus granulosus smad 0.0009 0.0045 0.0062
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1295 1
Echinococcus multilocularis geminin 0.0197 0.7282 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0133 0.0183
Schistosoma mansoni hypothetical protein 0.0023 0.0564 0.0775
Loa Loa (eye worm) hypothetical protein 0.0042 0.1295 0.2505
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0045 0.0062
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0133 0.0183
Leishmania major hypothetical protein, conserved 0.0042 0.1295 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1916 0.375
Brugia malayi MH2 domain containing protein 0.0139 0.5036 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Echinococcus multilocularis Smad4 0.0009 0.0045 0.0062
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.2157 0.2962
Echinococcus granulosus fetal alzheimer antigen falz 0.0028 0.0765 0.105
Brugia malayi Doublecortin family protein 0.0023 0.0564 0.1041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0133 0.0177
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0133 0.0183
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0079 0.0108
Loa Loa (eye worm) hypothetical protein 0.0042 0.1295 0.2505
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0133 0.0177
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1209 0.2332
Brugia malayi nuclear receptor NHR-88 0.0012 0.0133 0.0177
Schistosoma mansoni polycystin 1-related 0.0023 0.0564 0.0775
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.2157 0.2962
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Schistosoma mansoni smad1 5 8 and 0.0009 0.0045 0.0062
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0388 0.0532
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1295 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0133 0.0183
Mycobacterium ulcerans hypothetical protein 0.0042 0.1295 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0133 0.0183
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0388 0.0687
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0473 0.065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1916 0.375
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0133 0.0177
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0159 0.0229
Schistosoma mansoni hypothetical protein 0.0197 0.7282 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0445 0.0611
Schistosoma mansoni hypothetical protein 0.0018 0.0388 0.0532
Onchocerca volvulus 0.0042 0.1295 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1916 0.375
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0388 0.0532
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0388 0.0687
Schistosoma mansoni lipoxygenase 0.0023 0.0564 0.0775
Loa Loa (eye worm) hypothetical protein 0.0042 0.1295 0.2505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0133 0.0177
Loa Loa (eye worm) hypothetical protein 0.0021 0.0473 0.0858
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0133 0.0183
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0445 0.0611
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1295 0.1779
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0133 0.0183
Schistosoma mansoni cpg binding protein 0.0037 0.1128 0.1548
Loa Loa (eye worm) hypothetical protein 0.0023 0.0564 0.1041
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0133 0.0177
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1295 0.5
Echinococcus multilocularis RUN 0.0023 0.0564 0.0775
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0133 0.0183
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0133 0.0177
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0133 0.0177
Schistosoma mansoni hypothetical protein 0.0018 0.0366 0.0503
Mycobacterium leprae conserved hypothetical protein 0.0042 0.1295 0.5
Brugia malayi CXXC zinc finger family protein 0.0033 0.0968 0.185
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0045 0.0062
Plasmodium vivax hypothetical protein, conserved 0.0042 0.1295 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0473 0.065
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0133 0.0183
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0445 0.0611
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0133 0.0177
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1295 1
Echinococcus multilocularis zinc finger protein 0.0025 0.0632 0.0867
Schistosoma mansoni zinc finger protein 0.0025 0.0632 0.0867
Brugia malayi beta-lactamase family protein 0.0042 0.1295 0.2505
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0388 0.0532
Schistosoma mansoni hypothetical protein 0.0018 0.0388 0.0532
Schistosoma mansoni hypothetical protein 0.0018 0.0388 0.0532
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Echinococcus multilocularis GPCR, family 2 0.0018 0.0388 0.0532
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1295 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0473 0.065
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0079 0.0108
Loa Loa (eye worm) hypothetical protein 0.0058 0.1916 0.375
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1295 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.5036 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0133 0.0183
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0388 0.0532
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.1292 0.1774
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0133 0.0177
Mycobacterium ulcerans lipase LipD 0.0042 0.1295 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.2432 0.3339
Schistosoma mansoni Smad4 0.0009 0.0045 0.0062
Echinococcus granulosus zinc finger protein 0.0025 0.0632 0.0867
Echinococcus multilocularis Polycystic kidney disease protein 0.0023 0.0564 0.0775
Onchocerca volvulus 0.0023 0.0564 0.3711
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.1295 0.2505
Echinococcus multilocularis cpg binding protein 0.0037 0.1128 0.1548
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0133 0.0183
Echinococcus granulosus geminin 0.0197 0.7282 1
Schistosoma mansoni zinc finger protein 0.0018 0.0366 0.0503
Echinococcus granulosus cpg binding protein 0.0037 0.1128 0.1548
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0133 0.0177
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0133 0.0183
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0133 0.0183
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.1295 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0133 0.0177
Schistosoma mansoni lipoxygenase 0.0064 0.2157 0.2962
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0133 0.0183
Schistosoma mansoni coup transcription factor 0.0012 0.0133 0.0183
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0133 0.0183
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0133 0.0183
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2227 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0133 0.0177
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0045 0.0062
Loa Loa (eye worm) beta-lactamase 0.0042 0.1295 0.2505
Brugia malayi steroid hormone receptor 0.0012 0.0133 0.0177
Brugia malayi beta-lactamase 0.0042 0.1295 0.2505
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.5036 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0968 0.185
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0564 0.1041
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0133 0.0183
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0133 0.0177
Brugia malayi Bromodomain containing protein 0.0044 0.1398 0.2711
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0133 0.0177
Loa Loa (eye worm) hypothetical protein 0.0047 0.1508 0.2931
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0133 0.0183
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1295 0.1779
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.2432 0.3339
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0133 0.0183
Schistosoma mansoni loxhd1 0.0023 0.0564 0.0775
Schistosoma mansoni cpg binding protein 0.0033 0.0968 0.133
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0133 0.0183
Loa Loa (eye worm) hypothetical protein 0.0012 0.0133 0.0177
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0133 0.0183
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0133 0.0183
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0133 0.0177
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.1295 0.1779
Echinococcus granulosus Polycystic kidney disease protein 0.0023 0.0564 0.0775
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0472 0.0857
Brugia malayi hypothetical protein 0.0023 0.0564 0.1041
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0133 0.0177

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.837 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.737 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.624 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.571 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.513 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.406 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.291 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.209 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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