Detailed information for compound 1219959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 259.343 | Formula: C16H21NO2
  • H donors: 0 H acceptors: 2 LogP: 3.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(CC(=O)N1c1ccccc1C)C(C)(C)C
  • InChi: 1S/C16H21NO2/c1-11-7-5-6-8-13(11)17-14(18)9-12(10-15(17)19)16(2,3)4/h5-8,12H,9-10H2,1-4H3
  • InChiKey: OPGUZUQNDJGTTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0017 0.0123
Loa Loa (eye worm) hypothetical protein 0.0163 0.0835 0.399
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0058 0.5
Echinococcus granulosus jumonji domain containing 1A 0.0038 0.0074 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0031 0.0233
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0352 0.1974 0.9178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0 0.0002
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0058 0.0058
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0088 0.0376 0.1798
Loa Loa (eye worm) hypothetical protein 0.0079 0.0324 0.1547
Toxoplasma gondii target of rapamycin (TOR), putative 0.0035 0.0058 0.0244
Echinococcus granulosus microtubule associated protein 2 0.0733 0.4281 0.4281
Onchocerca volvulus 0.0163 0.0835 0.6121
Echinococcus granulosus peregrin 0.0116 0.055 0.055
Trichomonas vaginalis esterase, putative 0.0035 0.0058 0.043
Echinococcus multilocularis musashi 0.0163 0.0835 0.0835
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0276
Echinococcus granulosus phd:f box containing protein 0.0038 0.0074 0.0074
Plasmodium falciparum kinesin-5 0.0184 0.0961 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0035 0.0048
Brugia malayi Pre-SET motif family protein 0.0031 0.0035 0.0164
Echinococcus multilocularis PHD finger protein rhinoceros 0.0116 0.055 0.055
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0074 0.0354
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0047 0.0131 1
Schistosoma mansoni phd/f-box containing protein 0.0038 0.0074 0.0101
Toxoplasma gondii PHD-finger domain-containing protein 0.0116 0.055 0.5563
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0058 0.0079
Schistosoma mansoni lamin 0.0163 0.0835 0.1143
Echinococcus granulosus PHD finger protein rhinoceros 0.0116 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.0076 0.0306 0.1461
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0073 0.0542
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0111 0.052 0.2418
Schistosoma mansoni protein phosphatase 2C 0.0038 0.0074 0.0101
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0038 0.0077 0.0448
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0058 0.0058
Entamoeba histolytica kinesin, putative 0.0184 0.0961 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0111 0.052 0.2484
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0035 0.0048
Giardia lamblia PHD finger protein 15 0.0116 0.055 0.5055
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0047 0.0131 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0354
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Onchocerca volvulus Alhambra homolog 0.0116 0.055 0.3942
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0038 0.0074 0.0417
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0077 0.0448
Onchocerca volvulus 0.0035 0.0058 0.0171
Brugia malayi Bromodomain containing protein 0.0116 0.055 0.2559
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0038 0.0074 0.2242
Brugia malayi Intermediate filament tail domain containing protein 0.0163 0.0835 0.3883
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0058 0.043
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0047 0.0131 1
Onchocerca volvulus 0.0035 0.0058 0.0171
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0276
Brugia malayi Pre-SET motif family protein 0.0217 0.1161 0.5396
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0047 0.0131 0.0131
Onchocerca volvulus 0.0163 0.0835 0.6121
Brugia malayi jmjC domain containing protein 0.0038 0.0074 0.0344
Loa Loa (eye worm) hypothetical protein 0.0352 0.1974 0.9432
Schistosoma mansoni hypothetical protein 0.0111 0.052 0.0711
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0352 0.1974 0.9432
Schistosoma mansoni hypothetical protein 0.024 0.1301 0.178
Brugia malayi cytoplasmic intermediate filament protein 0.0088 0.0376 0.175
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0038 0.0077 0.0032
Loa Loa (eye worm) kinesin-like protein KLP2 0.0184 0.0961 0.4592
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0131 0.0974
Loa Loa (eye worm) beta-lactamase 0.0035 0.0058 0.0276
Onchocerca volvulus 0.0146 0.0731 0.5326
Mycobacterium ulcerans hypothetical protein 0.0035 0.0058 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.055 0.263
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0058 0.043
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0111 0.052 0.052
Loa Loa (eye worm) transcription factor SMAD2 0.0371 0.2093 1
Schistosoma mansoni hypothetical protein 0.0111 0.052 0.0711
Brugia malayi beta-lactamase family protein 0.0035 0.0058 0.0268
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0131 0.0974
Schistosoma mansoni phosphatidylserine receptor 0.0038 0.0074 0.0101
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0058 0.043
Mycobacterium leprae Probable lipase LipE 0.0035 0.0058 0.5
Brugia malayi beta-lactamase 0.0035 0.0058 0.0268
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0058 0.5
Mycobacterium ulcerans beta-lactamase 0.0035 0.0058 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0038 0.0074 0.0074
Echinococcus multilocularis jumonji domain containing protein 0.0162 0.0826 0.0826
Toxoplasma gondii PHD-finger domain-containing protein 0.0116 0.055 0.5563
Brugia malayi MH2 domain containing protein 0.0371 0.2093 0.9731
Brugia malayi jmjC domain containing protein 0.0038 0.0074 0.0344
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.0131 0.0607
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0039 0.0084 0.0115
Leishmania major hypothetical protein, conserved 0.0038 0.0074 0.2242
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0047 0.0131 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0276
Loa Loa (eye worm) intermediate filament protein 0.0163 0.0835 0.399
Loa Loa (eye worm) hypothetical protein 0.0111 0.052 0.2484
Brugia malayi PHD-finger family protein 0.0116 0.055 0.2559
Schistosoma mansoni jumonji domain containing protein 0.0038 0.0074 0.0101
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0037 0.0073 0.2076
Loa Loa (eye worm) hypothetical protein 0.024 0.1301 0.6216
Echinococcus granulosus lysine specific demethylase 6a 0.0038 0.0074 0.0074
Brugia malayi jmjC domain containing protein 0.0038 0.0074 0.0344
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0047 0.0131 1
Schistosoma mansoni hypothetical protein 0.0038 0.0077 0.0105
Plasmodium vivax kinesin-5 0.0184 0.0961 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0047 0.0131 0.0624
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0111 0.052 0.052
Trypanosoma cruzi target of rapamycin kinase 3 0.0037 0.0073 0.2076
Schistosoma mansoni hypothetical protein 0.0111 0.052 0.0711
Echinococcus granulosus lamin 0.0163 0.0835 0.0835
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0058 0.0079
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0 0.0002
Loa Loa (eye worm) MH2 domain-containing protein 0.0371 0.2093 1
Brugia malayi PHD-finger family protein 0.0038 0.0077 0.0357
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0058 0.0276
Schistosoma mansoni hypothetical protein 0.0111 0.052 0.0711
Toxoplasma gondii ABC1 family protein 0.0035 0.0058 0.0241
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0 0.0002
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0035 0.0035
Echinococcus multilocularis lamin dm0 0.0163 0.0835 0.0835
Echinococcus multilocularis lysine specific demethylase 6a 0.0038 0.0074 0.0074
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0038 0.0074 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Loa Loa (eye worm) jmjC domain-containing protein 0.024 0.1299 0.6208
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0131 0.0974
Onchocerca volvulus 0.0035 0.0058 0.0171
Echinococcus multilocularis JmjC domain containing protein 4 0.0038 0.0074 0.0074
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0058 0.0268
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0035 0.0048
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0035 0.0035
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0058 0.0241
Echinococcus multilocularis peregrin 0.0116 0.055 0.055
Brugia malayi intermediate filament protein 0.0163 0.0835 0.3883
Brugia malayi AF-10 protein 0.0038 0.0077 0.0357
Echinococcus multilocularis phd:f box containing protein 0.0038 0.0074 0.0074
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0111 0.052 0.052
Onchocerca volvulus 0.0247 0.1342 1
Schistosoma mansoni jumonji domain containing protein 0.0303 0.1677 0.2295
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0073 0.0542
Toxoplasma gondii PHD-finger domain-containing protein 0.0038 0.0077 0.0448
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0276
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.1193 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0381 0.2151 0.2151
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0079 0.0324 0.0324
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0 0.0002
Brugia malayi jmjC domain containing protein 0.0141 0.0698 0.3247
Brugia malayi Kinesin motor domain containing protein 0.0184 0.0961 0.4469
Schistosoma mansoni microtubule-associated protein tau 0.0733 0.4281 0.5857
Schistosoma mansoni lamin 0.0163 0.0835 0.1143
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0111 0.052 0.052
Echinococcus granulosus kinesin family 1 0.1418 0.8423 0.8423
Giardia lamblia Kinesin-5 0.0184 0.0961 1
Echinococcus multilocularis GPCR, family 2 0.0111 0.052 0.052
Brugia malayi latrophilin 2 splice variant baaae 0.024 0.1301 0.6049
Echinococcus granulosus intermediate filament protein 0.0163 0.0835 0.0835
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0038 0.0074 0.2242
Loa Loa (eye worm) hypothetical protein 0.0146 0.0731 0.3494
Loa Loa (eye worm) hypothetical protein 0.0199 0.1053 0.5031
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0037 0.0073 0.2076
Echinococcus granulosus GPCR family 2 0.0111 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0276
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0047 0.0131 1
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0038 0.0077 0.2634
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0381 0.2151 0.2151
Echinococcus multilocularis kinesin family 1 0.1418 0.8423 0.8423
Schistosoma mansoni hypothetical protein 0.1234 0.7309 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0073 0.0542
Schistosoma mansoni jumonji/arid domain-containing protein 0.0141 0.0698 0.0956
Brugia malayi Calcitonin receptor-like protein seb-1 0.0352 0.1974 0.9178
Loa Loa (eye worm) hypothetical protein 0.0031 0.0035 0.0169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0073 0.0542
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0089 0.0665
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0038 0.0074 0.0417
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0079 0.0324 0.0324
Brugia malayi jmjC domain containing protein 0.0381 0.2151 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0015 0.0111
Brugia malayi beta-lactamase family protein 0.0035 0.0058 0.0268
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0074 0.0354
Schistosoma mansoni hypothetical protein 0.0116 0.055 0.0753
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0116 0.055 0.0753
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0029 0.0028
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0038 0.0077 0.2634
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0038 0.0074 0.2242
Schistosoma mansoni kinesin eg-5 0.0184 0.0961 0.1315
Loa Loa (eye worm) hypothetical protein 0.0076 0.0306 0.1461
Brugia malayi F/Y-rich N-terminus family protein 0.0039 0.0084 0.039
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0047 0.0131 0.0179
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0217 0.1161 0.5545
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0058 0.5
Plasmodium vivax hypothetical protein, conserved 0.0116 0.055 0.5563
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0047 0.0131 0.0131
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0015 0.0111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0017 0.0123
Brugia malayi Latrophilin receptor protein 2 0.0111 0.052 0.2418
Loa Loa (eye worm) PHD-finger family protein 0.0116 0.055 0.263
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0058 0.043
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0058 0.043
Echinococcus granulosus lamin dm0 0.0163 0.0835 0.0835
Plasmodium falciparum phd finger protein, putative 0.0116 0.055 0.537
Schistosoma mansoni cellular tumor antigen P53 0.0246 0.1333 0.1824
Echinococcus multilocularis lamin 0.0163 0.0835 0.0835
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0163 0.0835 0.399
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0073 0.0542
Trichomonas vaginalis set domain proteins, putative 0.0247 0.1342 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0035 0.0048
Echinococcus granulosus JmjC domain containing protein 4 0.0038 0.0074 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0017 0.0123
Echinococcus multilocularis lysine specific demethylase 5A 0.0141 0.0698 0.0698
Toxoplasma gondii kinesin motor domain-containing protein 0.0184 0.0961 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0037 0.0278
Echinococcus granulosus lysine specific demethylase 5A 0.0141 0.0698 0.0698
Onchocerca volvulus 0.0246 0.1333 0.9931
Schistosoma mansoni intermediate filament proteins 0.0163 0.0835 0.1143
Loa Loa (eye worm) hypothetical protein 0.0246 0.1333 0.6369
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0035 0.0035
Plasmodium vivax JmjC domain containing protein 0.0038 0.0074 0.0417
Loa Loa (eye worm) hypothetical protein 0.016 0.0817 0.3904
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0038 0.0074 0.0101
Echinococcus multilocularis tumor protein p63 0.1679 1 1
Echinococcus multilocularis jumonji domain containing 1A 0.0038 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0038 0.0074 0.0354
Mycobacterium ulcerans lipase LipD 0.0035 0.0058 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0074 0.0354
Loa Loa (eye worm) hypothetical protein 0.0038 0.0077 0.0367
Echinococcus multilocularis microtubule associated protein 2 0.0733 0.4281 0.4281
Loa Loa (eye worm) jmjC domain-containing protein 0.0141 0.0698 0.3337
Brugia malayi hypothetical protein 0.0146 0.0731 0.34
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0058 0.0432
Echinococcus granulosus jumonji domain containing protein 0.0162 0.0826 0.0826
Brugia malayi jmjC domain containing protein 0.0038 0.0074 0.0344
Schistosoma mansoni jumonji/arid domain-containing protein 0.0141 0.0698 0.0956

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 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) 18.526 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) 39.8107 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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