Detailed information for compound 25655

Basic information

Technical information
  • TDR Targets ID: 25655
  • Name: amitriptyline N-oxide
  • MW: 293.403 | Formula: C20H23NO
  • H donors: 0 H acceptors: 1 LogP: 3.85 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](CCC=C1c2ccccc2CCc2c1cccc2)(C)C
  • InChi: 1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
  • InChiKey: ZPMKQFOGINQDAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4317-14-0
  • NCIStruc2_001301
  • NCGC00014514
  • NSC-176555
  • 1-Propanamine, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-N-oxide
  • 10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-delta(sup 5,gamma)-propylamine N-oxide
  • 10,11-Dihydro-N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-delta5,gamma-propylamine-N-oxide
  • 3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yliden)-N,N-dimethylpropylamin N-oxid
  • 5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N,N-dimethyl-N-oxide
  • Ambivalon
  • Amitriptilinoxido [INN-Spanish]
  • Amitriptylinoxide
  • Amitriptylinoxide [INN]
  • Amitriptylinoxidum [INN-Latin]
  • Amitriptylinoxyde [INN-French]
  • BRN 2385442
  • Equilibrin
  • AIDS-127707
  • AIDS127707
  • NCI60_001463
  • NCIStruc1_001927
  • NCI176555
  • (3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)propyl)(hydroxy)dimethyl-5-azane

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ret proto-oncogene Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0218 0.1061 1
Treponema pallidum adenine phosphoribosyltransferase 0.0051 0.015 0.0072
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0038 0.008 0.0418
Loa Loa (eye worm) hypothetical protein 0.0078 0.03 0.1094
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0015 0.0055
Brugia malayi Pre-SET motif family protein 0.021 0.102 0.3715
Plasmodium vivax unspecified product 0.0038 0.008 0.0418
Brugia malayi hypothetical protein 0.0038 0.008 0.029
Echinococcus multilocularis hydroxyacylglutathione hydrolase 0.0038 0.008 0.0617
Mycobacterium ulcerans hydrolase 0.0038 0.008 0.0092
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0218 0.1061 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0167 0.0783 0.1231
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0038 0.008 0.0617
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative 0.0038 0.008 0.075
Trichomonas vaginalis ribose-phosphate pyrophosphokinase, putative 0.0051 0.015 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0037 0.0208
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.102 0.3715
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0051 0.015 0.1295
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0051 0.015 0.1295
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0051 0.015 0.0072
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.0099 0.0198
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0051 0.015 0.0548
Entamoeba histolytica hypothetical protein 0.0043 0.0106 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0051 0.015 0.1295
Echinococcus granulosus zinc phosphodiesterase 0.0038 0.008 0.0617
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0015 0.0055
Treponema pallidum hypothetical protein 0.016 0.0746 0.0672
Echinococcus multilocularis ETHE1 protein 0.0038 0.008 0.0617
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0051 0.015 0.1295
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1605 0.8641 1
Onchocerca volvulus 0.0218 0.1061 0.3831
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 1
Echinococcus multilocularis metallo beta lactamase domain containing protein 0.0038 0.008 0.0617
Schistosoma mansoni hypothetical protein 0.0038 0.008 0.0617
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.04 0.2059 0.3466
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0184 0.1614
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0106 0.0865
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0051 0.015 0.1418
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0167 0.0783 0.1231
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1853 1 1
Brugia malayi intermediate filament protein 0.0026 0.0015 0.0055
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0038 0.008 0.029
Trypanosoma cruzi glyoxalase II 0.0038 0.008 0.075
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0184 0.1614
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0099 0.0933
Mycobacterium tuberculosis Probable pyrimidine operon regulatory protein PyrR 0.0051 0.015 0.0124
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0031 0.015
Mycobacterium leprae AMIDOPHOSPHORIBOSYLTRANSFERASE PURF (GLUTAMINE PHOSPHORIBOSYLPYROPHOSPHATE AMIDOTRANSFERASE) (ATASE) (GPATASE) 0.0051 0.015 0.0124
Onchocerca volvulus 0.0038 0.008 0.0236
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0729 0.3853 0.6609
Onchocerca volvulus 0.003 0.0037 0.008
Brugia malayi Cytochrome P450 family protein 0.0036 0.0068 0.0248
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.0099 0.0933
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.0099 0.7467
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0863 0.459 0.5312
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0015 0.0055
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 1
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0038 0.008 0.0418
Onchocerca volvulus 0.0038 0.008 0.0236
Brugia malayi ethe1-prov protein 0.0038 0.008 0.029
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0184 0.1614
Onchocerca volvulus 0.0526 0.2746 1
Mycobacterium ulcerans hypothetical protein 0.0038 0.008 0.0092
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0038 0.008 0.075
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0038 0.008 0.0617
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 0.1889
Schistosoma mansoni hypothetical protein 0.0043 0.0106 0.0865
Loa Loa (eye worm) hypothetical protein 0.003 0.0037 0.0134
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0078 0.03 0.1094
Loa Loa (eye worm) hypothetical protein 0.0038 0.008 0.029
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0051 0.015 0.0072
Echinococcus multilocularis voltage dependent calcium channel 0.0078 0.03 0.2728
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1083 0.579 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.008 0.029
Mycobacterium tuberculosis Conserved hypothetical protein 0.0051 0.015 0.0124
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.0099 0.0607
Echinococcus multilocularis metallo beta lactamase domain containing protein 0.0038 0.008 0.0617
Onchocerca volvulus Putative hydrolase PNKD 0.0038 0.008 0.0236
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0218 0.1061 1
Entamoeba histolytica hypothetical protein 0.0043 0.0106 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0218 0.1061 0.1228
Loa Loa (eye worm) hypothetical protein 0.0026 0.0012 0.0045
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0078 0.03 0.2728
Trichomonas vaginalis set domain proteins, putative 0.0239 0.1179 0.2115
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0051 0.015 0.1295
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0037 0.0208
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0038 0.008 0.0617
Chlamydia trachomatis transglycolase/transpeptidase 0.0834 0.4431 0.4386
Echinococcus multilocularis sodium channel protein 0.0033 0.0054 0.037
Giardia lamblia Adenine phosphoribosyltransferase 0.0051 0.015 0.0723
Loa Loa (eye worm) calcium channel 0.0078 0.03 0.1094
Mycobacterium ulcerans hydrolase 0.0038 0.008 0.0092
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0078 0.03 0.2728
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.016 0.0746 0.1167
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0863 0.459 0.7899
Trypanosoma cruzi metallo-beta-lactamase superfamily, putative 0.0038 0.008 0.075
Mycobacterium leprae PROBABLE OROTATE PHOSPHORIBOSYLTRANSFERASE PYRE (OPRT) (OPRTASE) 0.0051 0.015 0.0124
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0218 0.1061 1
Brugia malayi metallo-beta-lactamase superfamily protein 0.0038 0.008 0.029
Mycobacterium ulcerans glyoxalase II, GloB 0.0038 0.008 0.0092
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0037 0.0208
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0078 0.03 0.2728
Brugia malayi Pre-SET motif family protein 0.003 0.0037 0.0134
Entamoeba histolytica hypothetical protein 0.0042 0.0099 0.7467
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0078 0.03 0.2728
Echinococcus multilocularis transcription factor btf3 0.0042 0.0099 0.0802
Mycobacterium tuberculosis Conserved protein 0.0051 0.015 0.0124
Entamoeba histolytica hypothetical protein 0.0043 0.0106 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0037 0.0208
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0099 0.0037
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0078 0.03 0.2728
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0051 0.015 0.0072
Echinococcus granulosus metallo beta lactamase domain containing protein 0.0038 0.008 0.0617
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0099 0.0037
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 1
Leishmania major basic transcription factor 3a, putative 0.0042 0.0099 0.0933
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0051 0.015 0.1295
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0051 0.015 0.0548
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Loa Loa (eye worm) ICD-1 protein 0.0042 0.0099 0.036
Mycobacterium ulcerans hypothetical protein 0.0038 0.008 0.0092
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0218 0.1061 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.1765 0.9514 0.9511
Toxoplasma gondii NAC domain-containing protein 0.0042 0.0099 0.0607
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0048 0.0133 0.125
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0218 0.1061 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0989 0.5276 0.6106
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. 0.0038 0.008 0.029
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 1
Mycobacterium ulcerans hydrolase 0.0038 0.008 0.0092
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative 0.0038 0.008 0.075
Brugia malayi hypothetical protein 0.0043 0.0106 0.0384
Entamoeba histolytica hypothetical protein 0.0043 0.0106 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0184 0.1614
Brugia malayi orotate phosphoribosyltransferase family protein 0.0051 0.015 0.0548
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.016 0.0746 0.0863
Leishmania major metallo-beta-lactamase family-like protein 0.0038 0.008 0.075
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0267 0.1328 0.2187
Brugia malayi hypothetical protein 0.0526 0.2746 1
Loa Loa (eye worm) runx1 0.0066 0.0233 0.0847
Echinococcus multilocularis voltage dependent calcium channel 0.0078 0.03 0.2728
Mycobacterium ulcerans lipoprotein LpqF 0.0128 0.0571 0.0661
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0106 0.0865
Schistosoma mansoni hypothetical protein 0.0038 0.008 0.0617
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0218 0.1061 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Echinococcus granulosus ETHE1 protein 0.0038 0.008 0.0617
Treponema pallidum penicillin-binding protein (pbp-1) 0.1853 1 1
Mycobacterium ulcerans Zn-dependent glyoxylase 0.0038 0.008 0.0092
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0048 0.0133 0.125
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0218 0.1061 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0051 0.015 0.1295
Loa Loa (eye worm) hypothetical protein 0.0319 0.1613 0.5874
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0285 0.1431 0.2367
Plasmodium falciparum orotate phosphoribosyltransferase 0.0051 0.015 0.0723
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0729 0.3853 0.446
Schistosoma mansoni voltage-gated cation channel 0.0078 0.03 0.2728
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0218 0.1061 1
Trypanosoma cruzi metallo-beta-lactamase-like protein, putative 0.0038 0.008 0.075
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0078 0.03 0.2728
Loa Loa (eye worm) hypothetical protein 0.0526 0.2746 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0037 0.0208
Brugia malayi jmjC domain containing protein 0.0057 0.0184 0.067
Trypanosoma cruzi metallo-beta-lactamase-like protein, putative 0.0038 0.008 0.075
Loa Loa (eye worm) metallo-beta-lactamase superfamily protein 0.0038 0.008 0.029
Mycobacterium tuberculosis Conserved protein 0.0051 0.015 0.0124
Leishmania major adenine phosphoribosyltransferase 0.0051 0.015 0.1418
Schistosoma mansoni zinc phosphodiesterase 0.0038 0.008 0.0617
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0051 0.015 0.1295
Trypanosoma brucei beta lactamase 0.0128 0.0571 0.5383
Mycobacterium ulcerans hypothetical protein 0.0038 0.008 0.0092
Brugia malayi metallo-beta-lactamase superfamily protein 0.0038 0.008 0.029
Trichomonas vaginalis Ribose-phosphate pyrophosphokinase, putative 0.0051 0.015 0.0137
Schistosoma mansoni uracil phosphoribosyltransferase 0.0051 0.015 0.1295
Mycobacterium tuberculosis Adenine phosphoribosyltransferase Apt (APRT) (AMP diphosphorylase) (AMP pyrophosphorylase) (transphosphoribosidase) 0.0051 0.015 0.0124
Echinococcus multilocularis Protein lozenge 0.0066 0.0233 0.208
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0037 0.0208
Mycobacterium ulcerans amidophosphoribosyltransferase 0.0051 0.015 0.0174
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1083 0.579 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0037 0.0208
Brugia malayi beta-NAC-like protein 0.0042 0.0099 0.036
Loa Loa (eye worm) hypothetical protein 0.0026 0.0015 0.0055
Trypanosoma cruzi glyoxalase II 0.0038 0.008 0.075
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0033 0.0054 0.037
Mycobacterium tuberculosis Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase) 0.0051 0.015 0.0124
Plasmodium vivax orotate phosphoribosyltransferase, putative 0.0051 0.015 0.111
Echinococcus granulosus transcription factor btf3 0.0042 0.0099 0.0802
Echinococcus granulosus voltage dependent calcium channel 0.0078 0.03 0.2728
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0184 0.067
Mycobacterium ulcerans hypothetical protein 0.0051 0.015 0.0174
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Treponema pallidum penicillin-binding protein (pbp-2) 0.0989 0.5276 0.5238
Trypanosoma cruzi metallo-beta-lactamase superfamily, putative 0.0038 0.008 0.075
Leishmania major xanthine phosphoribosyltransferase 0.0218 0.1061 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.04 0.2059 0.3466
Schistosoma mansoni hypothetical protein 0.0038 0.008 0.0617
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0078 0.03 0.2728
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Mycobacterium ulcerans adenine phosphoribosyltransferase 0.0051 0.015 0.0174
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0128 0.0571 0.0861
Loa Loa (eye worm) hypothetical protein 0.0038 0.008 0.029
Mycobacterium ulcerans beta lactamase-like protein 0.0038 0.008 0.0092
Echinococcus granulosus adenine phosphoribosyltransferase 0.0051 0.015 0.1295
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0099 0.0933
Trichomonas vaginalis conserved hypothetical protein 0.0989 0.5276 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0989 0.5276 0.9099
Treponema pallidum hypothetical protein 0.0051 0.015 0.0072
Brugia malayi hypothetical protein 0.0122 0.054 0.1967
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.016 0.0746 0.1167
Trypanosoma brucei cleavage and polyadenylation specificity factor subunit, putative 0.0038 0.008 0.075
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0863 0.459 0.7899
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0218 0.1061 0.3864
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0078 0.03 0.2728
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0038 0.008 0.075
Toxoplasma gondii orotate phosphoribosyltransferase 0.0051 0.015 0.111
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0184 0.1614
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0218 0.1061 1
Mycobacterium ulcerans orotate phosphoribosyltransferase 0.0051 0.015 0.0174
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0128 0.0571 0.0861
Leishmania major metallo-beta-lactamase family protein-like protein 0.0038 0.008 0.075
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0218 0.1061 1
Trypanosoma brucei metallo-beta-lactamase-like protein, putative 0.0038 0.008 0.075
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.0184 0.1614
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0038 0.008 0.0236
Loa Loa (eye worm) hypothetical protein 0.0526 0.2746 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0078 0.03 0.2728
Mycobacterium ulcerans hypothetical protein 0.0038 0.008 0.0092
Onchocerca volvulus 0.0239 0.1179 0.4261
Brugia malayi jmjC domain containing protein 0.0057 0.0184 0.067
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1083 0.579 0.6701
Schistosoma mansoni transcription factor btf3 0.0042 0.0099 0.0802
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0099 0.0037
Trypanosoma brucei glyoxalase II 0.0038 0.008 0.075
Onchocerca volvulus Adenine phosphoribosyltransferase homolog 0.0051 0.015 0.0496
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Mycobacterium ulcerans bifunctional pyrimidine regulatory protein PyrR/uracil phosphoribosyltransferase 0.0051 0.015 0.0174
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0218 0.1061 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0729 0.3853 0.6609
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0106 0.0865
Toxoplasma gondii metallo-beta-lactamase domain-containing protein 0.0038 0.008 0.0418
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0051 0.015 0.1418
Leishmania major cleavage and polyadenylation specificity factor, putative 0.0038 0.008 0.075
Leishmania major hypothetical protein, conserved 0.0038 0.008 0.075
Trypanosoma cruzi glyoxalase II 0.0038 0.008 0.075
Mycobacterium tuberculosis Amidophosphoribosyltransferase PurF (glutamine phosphoribosylpyrophosphate amidotransferase) (ATASE) (gpatase) 0.0051 0.015 0.0124
Brugia malayi Adenine phosphoribosyltransferase 0.0051 0.015 0.0548
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0068 0.0248
Echinococcus multilocularis zinc phosphodiesterase 0.0038 0.008 0.0617
Schistosoma mansoni lozenge 0.0066 0.0233 0.208
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0267 0.1328 0.1537
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0184 0.1614
Giardia lamblia Guanine phosphoribosyltransferase 0.0218 0.1061 1
Loa Loa (eye worm) hydroxyacylglutathione hydrolase cytoplasmic 0.0038 0.008 0.029
Loa Loa (eye worm) hypothetical protein 0.0038 0.008 0.029
Schistosoma mansoni zinc phosphodiesterase 0.0038 0.008 0.0617

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.398107171 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.794328235 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.258925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Fu (ADMET) = 0.2 Unbound fraction (plasma) ChEMBL. 14971904
IC50 (binding) = 10000 nM BindingDB_Patents: Kinase Assay. Approximately 5-20 µg of purified GST-RET proteins were incubated with 1 mM ATP in 20 µL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA). ChEMBL. No reference
IC50 (binding) = 10000 nM BindingDB_Patents: Kinase Assay. Approximately 5-20 µg of purified GST-RET proteins were incubated with 1 mM ATP in 20 µL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA). ChEMBL. No reference
pKa NA 0 Dissociation constant (pKa) ChEMBL. 14971904
Potency (ADMET) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Vdss (ADMET) = 1.2 l kg-1 Observed volume of distribution ChEMBL. 14971904

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.