Detailed information for compound 1451067

Basic information

Technical information
  • TDR Targets ID: 1451067
  • Name: 5-(bis(2-hydroxyethyl)amino)-1-cyclopentyl-1- phenylpent-3-yn-1-ol
  • MW: 331.449 | Formula: C20H29NO3
  • H donors: 3 H acceptors: 3 LogP: 1.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(CC#CCC(c1ccccc1)(C1CCCC1)O)CCO
  • InChi: 1S/C20H29NO3/c22-16-14-21(15-17-23)13-7-6-12-20(24,19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,8-9,19,22-24H,4-5,10-17H2
  • InChiKey: YUWZIFHFZSPRPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(bis(2-hydroxyethyl)amino)-1-cyclopentyl-1-phenyl-pent-3-yn-1-ol
  • 2-[(5-cyclopentyl-5-hydroxy-5-phenyl-pent-2-ynyl)-(2-hydroxyethyl)amino]ethanol
  • SMR000427878
  • STK025481
  • 5-[Bis-(2-hydroxy-ethyl)-amino]-1-cyclopentyl-1-phenyl-pent-3-yn-1-ol
  • MLS001047462

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3136 0.6069
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0658 0.1274
Brugia malayi TAR-binding protein 0.0062 0.3136 0.3136
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0987 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0658 0.1274
Entamoeba histolytica protein kinase, putative 0.0088 0.5168 1
Plasmodium vivax citrate synthase, mitochondrial precursor, putative 0.0038 0.1199 1
Entamoeba histolytica hypothetical protein 0.0035 0.1002 0.1939
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1763 0.1763
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Brugia malayi RNA binding protein 0.0062 0.3136 0.3136
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0987 0.191
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0658 0.1274
Loa Loa (eye worm) RNA binding protein 0.0062 0.3136 0.3136
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Onchocerca volvulus 0.0149 1 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0658 0.1274
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0987 0.191
Echinococcus granulosus citrate synthase 0.0038 0.1199 0.232
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0088 0.5168 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3136 0.6069
Toxoplasma gondii citrate synthase I 0.0038 0.1199 1
Echinococcus granulosus GPCR family 2 0.0031 0.0658 0.1274
Entamoeba histolytica hypothetical protein 0.0035 0.1002 0.1939
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0987 0.8234
Schistosoma mansoni hypothetical protein 0.0035 0.1002 0.1939
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1763 0.3412
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1002 0.1939
Entamoeba histolytica hypothetical protein 0.0035 0.1002 0.1939
Echinococcus multilocularis GPCR, family 2 0.0031 0.0658 0.1274
Schistosoma mansoni hypothetical protein 0.0031 0.0658 0.1274
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1763 0.1763
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0987 0.8234
Loa Loa (eye worm) hypothetical protein 0.0067 0.3516 0.3516
Brugia malayi Protein kinase domain containing protein 0.0088 0.5168 0.5168
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1763 0.3412
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.7661 0.7661
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3136 0.6069
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0987 0.8234
Schistosoma mansoni hypothetical protein 0.0031 0.0658 0.1274
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5978 0.5978
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3136 0.6069
Loa Loa (eye worm) citrate synthase 0.0038 0.1199 0.1199
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1002 0.1939
Trypanosoma cruzi citrate synthase, putative 0.0038 0.1199 0.232
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0987 0.8234
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3136 0.6069
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.5168 1
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.7661 0.7661
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0088 0.5168 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1763 0.3412
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3136 0.3136
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.3516 0.3516
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0987 0.191
Loa Loa (eye worm) hypothetical protein 0.0087 0.5132 0.5132
Plasmodium falciparum citrate synthase, mitochondrial, putative 0.0038 0.1199 1
Trypanosoma cruzi citrate synthase, putative 0.0038 0.1199 0.232
Plasmodium vivax unspecified product 0.0038 0.1199 1
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0987 0.0987
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0987 0.191
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3136 0.3136
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1763 0.3412
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0088 0.5168 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0987 0.191
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1763 0.3412
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0658 0.0658
Entamoeba histolytica hypothetical protein 0.0088 0.5168 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0088 0.5168 0.5168
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3136 0.3136
Leishmania major citrate synthase, putative 0.0038 0.1199 0.232
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0658 0.1274
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0987 0.191
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0658 0.0658
Trypanosoma brucei citrate synthase, putative 0.0038 0.1199 0.232
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0987 0.0987
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0987 0.191
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0987 0.191
Brugia malayi MH2 domain containing protein 0.0119 0.7661 0.7661
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.5978 0.5978
Loa Loa (eye worm) hypothetical protein 0.0087 0.5132 0.5132
Brugia malayi Probable citrate synthase, mitochondrial precursor, putative 0.0038 0.1199 0.1199
Schistosoma mansoni hypothetical protein 0.0067 0.3516 0.6803
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0088 0.5168 1
Schistosoma mansoni hypothetical protein 0.0031 0.0658 0.1274
Entamoeba histolytica hypothetical protein 0.0035 0.1002 0.1939
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.5978 0.5978
Echinococcus granulosus tar DNA binding protein 0.0062 0.3136 0.6069
Echinococcus granulosus dual specificity 0.0088 0.5168 1
Entamoeba histolytica protein kinase, putative 0.0088 0.5168 1
Leishmania major citrate synthase, putative 0.0038 0.1199 0.232
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1002 0.1939
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0987 0.191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1763 0.3412
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.5978 0.5978
Brugia malayi isocitrate dehydrogenase 0.0035 0.0987 0.0987
Echinococcus multilocularis citrate synthase 0.0038 0.1199 0.232
Plasmodium vivax unspecified product 0.0038 0.1199 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1763 0.3412
Loa Loa (eye worm) hypothetical protein 0.0031 0.0658 0.0658
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0987 0.191
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0987 0.191
Echinococcus multilocularis dual specificity 0.0088 0.5168 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0658 0.0658
Entamoeba histolytica protein kinase domain containing protein 0.0088 0.5168 1
Brugia malayi hypothetical protein 0.0035 0.1002 0.1002
Echinococcus multilocularis tar DNA binding protein 0.0062 0.3136 0.6069
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0987 0.191

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0007 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6294 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 100 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

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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