Detailed information for compound 1427546

Basic information

Technical information
  • TDR Targets ID: 1427546
  • Name: 2-(1-aminonaphthalen-2-yl)-1,1,1,3,3,3-hexafl uoropropan-2-ol
  • MW: 309.207 | Formula: C13H9F6NO
  • H donors: 2 H acceptors: 1 LogP: 4.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O
  • InChi: 1S/C13H9F6NO/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-6,21H,20H2
  • InChiKey: LBOTVCGVALXEGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1-amino-2-naphthyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol
  • 2-(1-amino-2-naphthyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
  • 2-(1-aminonaphthalen-2-yl)-1,1,1,3,3,3-hexafluoro-propan-2-ol
  • AE-848/32728062
  • ZINC00257224
  • MLS000095736
  • SMR000031284

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
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 multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0194 0.1888 0.3784
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0194 0.1888 0.3784
Schistosoma mansoni smad 0.0026 0.016 0.03
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0328 0.3276 0.5279
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3276 0.6559
Toxoplasma gondii hypothetical protein 0.0059 0.0497 0.6347
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.3109 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1752 0.2823
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0419 0.0139
Brugia malayi latrophilin 2 splice variant baaae 0.0418 0.4207 0.6774
Echinococcus multilocularis cpg binding protein 0.0037 0.0268 0.0268
Brugia malayi RNA recognition motif domain containing protein 0.0328 0.3276 0.5271
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0419 0.0139
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.016 0.032
Loa Loa (eye worm) transcription factor SMAD2 0.0384 0.3857 0.6216
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0126 0.0252
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0612 0.6205 1
Echinococcus granulosus muscleblind protein 0.018 0.1752 0.3511
Loa Loa (eye worm) latrophilin receptor protein 2 0.0194 0.1888 0.3042
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0373 0.0373
Echinococcus granulosus mothers against decapentaplegic 2 0.0012 0.001 0.002
Brugia malayi Latrophilin receptor protein 2 0.0194 0.1888 0.3031
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3276 0.6559
Echinococcus granulosus dnaJ subfamily B 0.0494 0.4989 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3655 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0417 0.0134
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0373 0.0373
Loa Loa (eye worm) MH2 domain-containing protein 0.0012 0.001 0.0016
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0194 0.1888 0.1888
Echinococcus multilocularis mothers against decapentaplegic 2 0.0012 0.001 0.001
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1671 0.3956
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0126 0.0126
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0338 0.0677
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3655 1
Schistosoma mansoni smad1 5 8 and 0.0026 0.016 0.03
Loa Loa (eye worm) isocitrate dehydrogenase 0.0047 0.0373 0.0601
Brugia malayi Muscleblind-like protein 0.018 0.1752 0.2811
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0338 0.0658
Echinococcus granulosus Smad4 0.0026 0.016 0.032
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0419 0.0139
Entamoeba histolytica hypothetical protein 0.0043 0.0338 0.5
Echinococcus granulosus mothers against decapentaplegic 6 0.0012 0.001 0.002
Brugia malayi MH1 domain containing protein 0.0014 0.0039 0.0046
Brugia malayi Isocitrate dehydrogenase 0.0047 0.0373 0.0586
Entamoeba histolytica hypothetical protein 0.0043 0.0338 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1873 1
Schistosoma mansoni hypothetical protein 0.0194 0.1888 0.3771
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0417 0.0134
Brugia malayi MH1 domain containing protein 0.0014 0.0039 0.0046
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.2116 0.1027
Loa Loa (eye worm) Smad1 0.0026 0.016 0.0257
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.3109 1
Schistosoma mansoni hypothetical protein 0.0043 0.0338 0.0658
Echinococcus multilocularis isocitrate dehydrogenase 0.0047 0.0373 0.0373
Schistosoma mansoni hypothetical protein 0.0418 0.4207 0.8429
Echinococcus multilocularis GPCR, family 2 0.0194 0.1888 0.1888
Loa Loa (eye worm) hypothetical protein 0.0612 0.6205 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0649 0.1283
Schistosoma mansoni hypothetical protein 0.0194 0.1888 0.3771
Entamoeba histolytica hypothetical protein 0.0043 0.0338 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0417 0.0134
Brugia malayi hypothetical protein 0.0051 0.0417 0.0657
Schistosoma mansoni hypothetical protein 0.0194 0.1888 0.3771
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1671 0.3956
Brugia malayi hypothetical protein 0.0043 0.0338 0.0529
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.0016
Brugia malayi Smad1 0.0026 0.016 0.0241
Echinococcus multilocularis tar DNA binding protein 0.0328 0.3276 0.3276
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0047 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0418 0.4207 0.6779
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0194 0.1888 0.3031
Loa Loa (eye worm) hypothetical protein 0.018 0.1752 0.2823
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0419 0.0139
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0417 1
Echinococcus multilocularis muscleblind protein 0.018 0.1752 0.1752
Brugia malayi MH2 domain containing protein 0.0026 0.016 0.0241
Brugia malayi MH1 domain containing protein 0.0026 0.016 0.0241
Echinococcus multilocularis mothers against decapentaplegic 6 0.0012 0.001 0.001
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.016 0.032
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.016 0.0257
Brugia malayi RNA binding protein 0.0328 0.3276 0.5271
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0247 0.0399
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.4989 0.4989
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.3109 0.5002
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3276 0.6559
Schistosoma mansoni hypothetical protein 0.0194 0.1888 0.3771
Loa Loa (eye worm) MH2 domain-containing protein 0.0384 0.3857 0.6216
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.3109 1
Schistosoma mansoni smad1 5 8 and 0.0026 0.016 0.03
Leishmania major hypothetical protein, conserved 0.0051 0.0417 0.0134
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0047 0.0373 0.0729
Schistosoma mansoni cpg binding protein 0.0037 0.0268 0.0517
Mycobacterium ulcerans hypothetical protein 0.0192 0.1873 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0535 0.0492
Brugia malayi MH1 domain containing protein 0.0026 0.016 0.0241
Brugia malayi Calcitonin receptor-like protein seb-1 0.0612 0.6205 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0568 1
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.2002 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.3655 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.3655 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1888 0.3042
Echinococcus granulosus GPCR family 2 0.0194 0.1888 0.3784
Brugia malayi isocitrate dehydrogenase 0.0047 0.0373 0.0586
Schistosoma mansoni hypothetical protein 0.0494 0.4989 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0417 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0039 0.0062
Loa Loa (eye worm) TAR-binding protein 0.0328 0.3276 0.5279
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3276 0.6559
Brugia malayi TAR-binding protein 0.0328 0.3276 0.5271
Brugia malayi MH2 domain containing protein 0.0384 0.3857 0.621
Echinococcus granulosus cpg binding protein 0.0037 0.0268 0.0537
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0417 0.2258
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.3109 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0338 0.0338
Onchocerca volvulus 0.0035 0.0247 0.1191
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0047 0.0373 0.0748
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.016 0.0257
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.3109 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.2116 0.1027
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.016 0.016
Schistosoma mansoni cpg binding protein 0.0035 0.0247 0.0476
Loa Loa (eye worm) RNA binding protein 0.0328 0.3276 0.5279
Echinococcus granulosus smad 0.0026 0.016 0.032
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.016 0.016
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0612 0.6205 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.3109 1
Echinococcus granulosus tar DNA binding protein 0.0328 0.3276 0.6566
Brugia malayi MH2 domain containing protein 0.0026 0.016 0.0241
Echinococcus multilocularis smad 0.0026 0.016 0.016
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0194 0.1888 0.1888
Schistosoma mansoni cpg binding protein 0.0037 0.0268 0.0517
Brugia malayi hypothetical protein 0.0033 0.023 0.0355
Loa Loa (eye worm) nuclear factor I 0.0014 0.0039 0.0062
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.016 0.03
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.3109 0.5011
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0417 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0047 0.0373 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0328 0.3276 0.6559
Entamoeba histolytica hypothetical protein 0.0043 0.0338 0.5
Schistosoma mansoni Smad4 0.0026 0.016 0.03
Schistosoma mansoni hypothetical protein 0.0023 0.0126 0.0233
Schistosoma mansoni smad1 5 8 and 0.0026 0.016 0.03
Echinococcus multilocularis muscleblind protein 1 0.018 0.1752 0.1752
Loa Loa (eye worm) hypothetical protein 0.0051 0.0417 0.0672
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1671 0.3956
Brugia malayi CXXC zinc finger family protein 0.0035 0.0247 0.0383
Echinococcus multilocularis Smad4 0.0026 0.016 0.016
Loa Loa (eye worm) MH1 domain-containing protein 0.0012 0.001 0.0016

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) 0.631 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 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) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 31.6228 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 (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 39.8107 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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