Detailed information for compound 1451544

Basic information

Technical information
  • TDR Targets ID: 1451544
  • Name: N-phenylazepane-1-carbothioamide
  • MW: 234.36 | Formula: C13H18N2S
  • H donors: 1 H acceptors: 0 LogP: 2.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCCCCC1)Nc1ccccc1
  • InChi: 1S/C13H18N2S/c16-13(14-12-8-4-3-5-9-12)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-11H2,(H,14,16)
  • InChiKey: ULNNAURUINOGHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-phenyl-1-azepanecarbothioamide
  • ZINC00251337
  • ARONIS022502
  • Azepane-1-carbothioic acid phenylamide
  • BAS 00843735
  • MLS000553258
  • SMR000176151
  • STK082966

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0009 0.0013
Schistosoma mansoni zinc finger protein 0.0006 0.0002 0.0016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Echinococcus granulosus ferritin 0.001 0.0013 0.0021
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0004 0.0002
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0018 0.0016
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0399 0.1 0.1667
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0004 0.0002
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0006 0.0002 0.0016
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0096
Schistosoma mansoni ferritin light chain 0.001 0.0013 0.0108
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.2173 0.5512 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0399 0.1 0.1667
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0018 0.0016
Brugia malayi ecdysteroid receptor 0.0012 0.0018 0.0016
Schistosoma mansoni ferritin 0.001 0.0013 0.0108
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0098 1
Echinococcus multilocularis expressed protein 0.001 0.0013 0.0021
Schistosoma mansoni coup transcription factor 0.0012 0.0018 0.0148
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0096
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0018 0.0016
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0096
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0098 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0018 0.0148
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0098 0.1242
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0014 0.0012
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0399 0.1 0.0999
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Onchocerca volvulus 0.0399 0.1 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0098 0.1242
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0018 0.003
Brugia malayi nuclear receptor RXR 0.0006 0.0004 0.0002
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0015 0.0023
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0018 0.003
Loa Loa (eye worm) choline O-acetyltransferase 0.0399 0.1 0.0999
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0018 0.0148
Onchocerca volvulus 0.0043 0.0098 0.096
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0013 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0096
Trypanosoma cruzi hypothetical protein, conserved 0.0399 0.1 0.1667
Echinococcus granulosus expressed protein 0.001 0.0013 0.0021
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0018 0.0016
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0018 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0018 0.0016
Echinococcus granulosus dnaJ subfamily B 0.0494 0.1243 0.2253
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0013 0.5
Schistosoma mansoni ferritin 0.001 0.0013 0.0108
Echinococcus granulosus choline O acetyltransferase 0.0399 0.1 0.1812
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2173 0.5512 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0018 0.003
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0018 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0018 0.0016
Schistosoma mansoni nuclear receptor 0.0006 0.0002 0.0016
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0096
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0018 0.0148
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.2173 0.5512 1
Brugia malayi Choline O-acetyltransferase 0.0399 0.1 0.0999
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0018 0.0016
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0098 0.0096
Schistosoma mansoni cpg binding protein 0.0037 0.0081 0.0648
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0006 0.0002 0.0016
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0018 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0018 0.0016
Schistosoma mansoni cpg binding protein 0.0037 0.0081 0.0648
Schistosoma mansoni ferritin 0.001 0.0013 0.0108
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0399 0.1 0.0999
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0694 1
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0399 0.1 0.1667
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0002
Schistosoma mansoni nuclear receptor 0.0006 0.0002 0.0016
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2477 0.4492
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0399 0.1 0.0999
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0018 0.0016
Mycobacterium ulcerans beta-lactamase 0.0043 0.0098 1
Schistosoma mansoni cpg binding protein 0.0035 0.0076 0.0608
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.1243 0.2253
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0018 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0018 0.0016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0018 0.003
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0018 0.0148
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0018 0.003
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0009 0.0013
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0098 0.0174
Brugia malayi steroid hormone receptor 0.0012 0.0018 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0018 0.0016
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0098 1
Echinococcus multilocularis ferritin 0.001 0.0013 0.0021
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0098 0.1242
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0018 0.0016
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0076 0.0074
Mycobacterium tuberculosis Conserved protein 0.0043 0.0098 0.1242
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0018 0.003
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0098 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0009 0.0013
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0018 0.0148
Schistosoma mansoni hypothetical protein 0.0494 0.1243 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0009 0.0074
Mycobacterium leprae Probable lipase LipE 0.0043 0.0098 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0018 0.0164
Trypanosoma cruzi hypothetical protein, conserved 0.0399 0.1 0.1667
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0098 0.1242
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0098 0.0174
Onchocerca volvulus 0.0399 0.1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0018 0.003
Onchocerca volvulus 0.0399 0.1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0399 0.1 0.1667
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0018 0.0164
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0154 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0098 0.1242
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0098 0.1242
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0018 0.003
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0399 0.1 0.0999
Trypanosoma cruzi hypothetical protein, conserved 0.0399 0.1 0.1667
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.2173 0.5512 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0018 0.0148
Schistosoma mansoni ferritin 0.001 0.0013 0.0108
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0787
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0004 0.0003
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0399 0.1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0004 0.003
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0015 0.0023
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0399 0.1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Echinococcus multilocularis cpg binding protein 0.0037 0.0081 0.0143
Mycobacterium tuberculosis Conserved protein 0.0043 0.0098 0.1242
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2173 0.5512 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0018 0.003
Echinococcus granulosus cpg binding protein 0.0037 0.0081 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0018 0.0016
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0096
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0018 0.0164
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0018 0.0148
Loa Loa (eye worm) hypothetical protein 0.0399 0.1 0.0999
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0096
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0174 0.1403
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0018 0.0016
Brugia malayi nuclear receptor NHR-88 0.0012 0.0018 0.0016
Leishmania major carnitine palmitoyltransferase-like protein 0.0399 0.1 0.1667
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0018 0.003
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0096
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0004 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0018 0.0016
Trichomonas vaginalis ferritin, putative 0.001 0.0013 0.0668
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0399 0.1 0.1667
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0018 0.0016
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0018 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0018 0.0016
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0018 0.0016
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0018 0.0148
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0098 1
Schistosoma mansoni apoferritin-2 0.001 0.0013 0.0108
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0098 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.0018 0.0016
Onchocerca volvulus 0.0035 0.0076 0.0736
Schistosoma mansoni nuclear receptor nhr-48 0.0006 0.0002 0.0016
Onchocerca volvulus 0.0043 0.0098 0.096
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0002 0.0016
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0018 0.0148
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0015 0.0013
Brugia malayi CXXC zinc finger family protein 0.0035 0.0076 0.0074
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0399 0.1 1
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0399 0.1 1
Schistosoma mansoni choline o-acyltransferase 0.0399 0.1 0.8049
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0018 0.0016
Trypanosoma cruzi hypothetical protein, conserved 0.0399 0.1 0.1667
Loa Loa (eye worm) beta-lactamase 0.0043 0.0098 0.0096
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0399 0.1 0.1667
Mycobacterium ulcerans hypothetical protein 0.0043 0.0098 1
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0002 0.0016
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0018 0.003
Onchocerca volvulus 0.0012 0.0018 0.0164
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0098 0.1242
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0098 0.0096
Mycobacterium tuberculosis Conserved protein 0.0043 0.0098 0.1242
Schistosoma mansoni apoferritin-2 0.001 0.0013 0.0108
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0018 0.0016
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0018 0.003
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0018 0.0016
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0787
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0018 0.003
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0002
Brugia malayi beta-lactamase 0.0043 0.0098 0.0096
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0399 0.1 0.1667
Brugia malayi hypothetical protein 0.0006 0.0004 0.0002
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0002
Onchocerca volvulus 0.0399 0.1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0018 0.003
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0018 0.0148
Trichomonas vaginalis esterase, putative 0.0043 0.0098 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0009 0.0013
Brugia malayi Choline O-acetyltransferase 0.0399 0.1 0.0999
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0018 0.003
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0004 0.0002
Brugia malayi hypothetical protein 0.0006 0.0004 0.0002
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0399 0.1 0.1812
Loa Loa (eye worm) hypothetical protein 0.3939 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0018 0.0016
Schistosoma mansoni choline o-acyltransferase 0.0399 0.1 0.8049
Trypanosoma brucei hypothetical protein, conserved 0.0399 0.1 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0399 0.1 0.1667
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0098 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0004 0.0003
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0018 0.003
Schistosoma mansoni ferritin light chain 0.001 0.0013 0.0108
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0018 0.0148
Echinococcus multilocularis choline O acetyltransferase 0.0399 0.1 0.1812
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0399 0.1 0.1812
Onchocerca volvulus 0.0043 0.0098 0.096
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0016

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.8526 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) 8.2753 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) = 10 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) 10.3225 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 (binding) = 14.1254 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) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) = 39.8107 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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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