Detailed information for compound 1359530

Basic information

Technical information
  • TDR Targets ID: 1359530
  • Name: (3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-d imethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1 ]benzoxol-2-one
  • MW: 331.492 | Formula: C21H33NO2
  • H donors: 0 H acceptors: 1 LogP: 4.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCCC1)C=C1[C@](C2)(C)CCC[C@@H]1C
  • InChi: 1S/C21H33NO2/c1-15-8-7-9-21(2)13-19-16(12-18(15)21)17(20(23)24-19)14-22-10-5-3-4-6-11-22/h12,15-17,19H,3-11,13-14H2,1-2H3/t15-,16+,17?,19+,21+/m0/s1
  • InChiKey: UCPHWVCWCWZMDK-BTLTWMERSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
  • (3aR,5S,8aR,9aR)-3-(1-azepanylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
  • STOCK1N-59145

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microphthalmia-associated transcription factor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Helix-loop-helix DNA-binding domain containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133408 All targets in OG5_133408
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Brugia malayi isocitrate dehydrogenase 0.0019 0.0288 0.0709
Schistosoma mansoni ferritin 0.001 0.0108 0.0108
Echinococcus multilocularis expressed protein 0.001 0.0108 0.0033
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Schistosoma mansoni apoferritin-2 0.001 0.0108 0.0108
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0288 0.0215
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0288 0.0216
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0288 0.0699
Echinococcus multilocularis transcription factor eb 0.013 0.2564 0.2508
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0787 0.0787
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0288 0.0706
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0288 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0787 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0288 0.0215
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1129 0.4142
Trichomonas vaginalis ferritin, putative 0.001 0.0108 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0787 0.0718
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.074 0.2552
Schistosoma mansoni ferritin 0.001 0.0108 0.0108
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1129 0.4142
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1028 0.0961
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0288 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0288 0.0215
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1028 0.3741
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0288 0.0216
Schistosoma mansoni ferritin light chain 0.001 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.013 0.2551 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1028 0.3728
Schistosoma mansoni ferritin 0.001 0.0108 0.0108
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0288 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1242 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0288 0.0699
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0108 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0288 0.0288
Echinococcus granulosus ferritin 0.001 0.0108 0.0033
Onchocerca volvulus 0.0035 0.0608 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0288 0.0288
Schistosoma mansoni hypothetical protein 0.0019 0.0288 0.0288
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0288 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1028 0.0961
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0108 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0787 0.0718
Schistosoma mansoni apoferritin-2 0.001 0.0108 0.0108
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0288 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0787 0.5
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0288 0.0709
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0288 0.0216
Entamoeba histolytica hypothetical protein 0.0043 0.0787 0.5
Echinococcus multilocularis geminin 0.0205 0.4083 0.4039
Loa Loa (eye worm) hypothetical protein 0.0041 0.074 0.2557
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0288 0.0215
Entamoeba histolytica hypothetical protein 0.0043 0.0787 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0288 0.0215
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0108 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0108 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0108 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0787 0.0787
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0288 0.0702
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1028 0.1028
Echinococcus granulosus GPCR family 2 0.0019 0.0288 0.0215
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Echinococcus granulosus expressed protein 0.001 0.0108 0.0033
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0288 0.0216
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0288 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1129 0.4158
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0288 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.2013
Schistosoma mansoni hypothetical protein 0.0019 0.0288 0.0288
Schistosoma mansoni ferritin light chain 0.001 0.0108 0.0108
Schistosoma mansoni hypothetical protein 0.0019 0.0288 0.0288
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.2011
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.013 0.2551 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1028 0.0961
Schistosoma mansoni hypothetical protein 0.0041 0.074 0.074
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Schistosoma mansoni ferritin 0.001 0.0108 0.0108
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1028 0.0961
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0288 0.0216
Schistosoma mansoni hypothetical protein 0.0205 0.4083 0.4083
Echinococcus granulosus geminin 0.0205 0.4083 0.4039
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.013 0.2564 1
Schistosoma mansoni hypothetical protein 0.0205 0.4083 0.4083
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Echinococcus granulosus transcription factor eb 0.013 0.2564 0.2508
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1028 0.1028
Schistosoma mansoni hypothetical protein 0.0494 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0288 0.0216
Echinococcus multilocularis ferritin 0.001 0.0108 0.0033
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0288 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0288 0.0706
Brugia malayi hypothetical protein 0.0043 0.0787 0.2743
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1028 0.1028
Loa Loa (eye worm) hypothetical protein 0.006 0.1129 0.4158

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 13.859 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 13.859 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 13.859 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
Potency (functional) 3.5481 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) 5.6234 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8048 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 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) 8.9125 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 14.7157 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) 16.3601 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) 16.3601 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) 16.3601 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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 (binding) = 28.1838 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) 29.081 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) = 31.6228 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) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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

No literature references available for this target.

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