Detailed information for compound 448817

Basic information

Technical information
  • TDR Targets ID: 448817
  • Name: 4-methoxy-N-(1-phenylethyl)aniline
  • MW: 227.302 | Formula: C15H17NO
  • H donors: 1 H acceptors: 0 LogP: 3.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(c1ccccc1)C
  • InChi: 1S/C15H17NO/c1-12(13-6-4-3-5-7-13)16-14-8-10-15(17-2)11-9-14/h3-12,16H,1-2H3
  • InChiKey: QKBUMGWVDNFABU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4-methoxyphenyl)-(1-phenylethyl)amine
  • BIM-0027220.P001
  • CBMicro_027321
  • SMR000306903
  • MLS000728210
  • N-(4-methoxyphenyl)-N-(1-phenylethyl)amine
  • Oprea1_177309
  • EU-0018564
  • ZERO/000907

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.035 0.1554 0.2084
Loa Loa (eye worm) hypothetical protein 0.0534 0.243 0.3259
Brugia malayi glutathione reductase 0.0046 0.0107 0.0143
Brugia malayi Pre-SET motif family protein 0.0251 0.1083 0.1452
Onchocerca volvulus 0.0036 0.0056 0.008
Brugia malayi MH2 domain containing protein 0.0032 0.0039 0.0052
Loa Loa (eye worm) MH2 domain-containing protein 0.0467 0.2109 0.2829
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0059 0.0131
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0053 0.0118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0229 0.0977 0.0977
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.013 0.0377
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0107 0.0311
Toxoplasma gondii ABC1 family protein 0.0036 0.0056 0.0291
Loa Loa (eye worm) hypothetical protein 0.0474 0.2142 0.2872
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0746 0.3436 0.764
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0056 0.011
Brugia malayi Cytochrome P450 family protein 0.0025 0.0008 0.0011
Trichomonas vaginalis inositol monophosphatase, putative 0.0077 0.0252 0.202
Echinococcus multilocularis snurportin 1 0.0303 0.133 0.133
Loa Loa (eye worm) transcription factor SMAD2 0.0467 0.2109 0.2829
Schistosoma mansoni hypothetical protein 0.0528 0.2401 0.5339
Echinococcus multilocularis adam 17 protease 0.0184 0.0761 0.0761
Brugia malayi hypothetical protein 0.0474 0.2142 0.2872
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.0388 0.076
Brugia malayi hypothetical protein 0.0051 0.013 0.0174
Schistosoma mansoni hypothetical protein 0.0102 0.0371 0.0825
Brugia malayi MH1 domain containing protein 0.0032 0.0039 0.0052
Schistosoma mansoni smad1 5 8 and 0.0032 0.0039 0.0086
Brugia malayi Matrixin family protein 0.0439 0.1975 0.2648
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0075
Plasmodium vivax SET domain protein, putative 0.0036 0.0059 0.34
Echinococcus multilocularis GPCR, family 2 0.0047 0.0111 0.0111
Schistosoma mansoni hypothetical protein 0.0303 0.133 0.2957
Brugia malayi MH2 domain containing protein 0.0032 0.0039 0.0052
Loa Loa (eye worm) beta-lactamase 0.0036 0.0056 0.0075
Schistosoma mansoni carbonic anhydrase-related 0.035 0.1554 0.3456
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0053 0.0053
Echinococcus multilocularis carbonic anhydrase 0.035 0.1554 0.1554
Onchocerca volvulus 0.0036 0.0056 0.008
Plasmodium vivax glutathione reductase, putative 0.0046 0.0107 0.7875
Echinococcus multilocularis adam 0.0032 0.0039 0.0039
Brugia malayi beta-lactamase 0.0036 0.0056 0.0075
Echinococcus multilocularis tumor protein p63 0.0991 0.4604 0.4604
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.013 0.0699
Brugia malayi beta-lactamase family protein 0.0036 0.0056 0.0075
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.0388 0.1596
Brugia malayi Matrixin family protein 0.0439 0.1975 0.2648
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.0388 0.076
Trypanosoma brucei carbonic anhydrase-like protein 0.0746 0.3436 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1649 0.7733 0.7733
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0229 0.0977 0.2172
Schistosoma mansoni hypothetical protein 0.0047 0.0111 0.0247
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0107 0.0107
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0059 0.0131
Loa Loa (eye worm) hypothetical protein 0.0386 0.1724 0.2311
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0059 0.0059
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.0444 0.1826
Echinococcus granulosus geminin 0.0528 0.2401 0.2401
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0115 0.0436 0.0436
Onchocerca volvulus Matrilysin homolog 0.0439 0.1975 0.2806
Schistosoma mansoni hypothetical protein 0.0035 0.0053 0.0118
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0056 0.0125
Brugia malayi MH1 domain containing protein 0.0032 0.0039 0.0052
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0111 0.0149
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0056 0.0451
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.0444 0.087
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0534 0.243 0.3259
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0059 0.0059
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0746 0.3436 0.4608
Brugia malayi Importin beta-1 subunit 0.0028 0.0022 0.003
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0107 0.7875
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.0595 0.0798
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0075
Brugia malayi hypothetical protein 0.0033 0.0044 0.0059
Echinococcus granulosus importin subunit beta 1 0.0028 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0075
Brugia malayi RNA, U transporter 1 0.0081 0.0272 0.0364
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.0388 0.076
Loa Loa (eye worm) hypothetical protein 0.0145 0.0578 0.0775
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0079
Loa Loa (eye worm) glutathione reductase 0.0046 0.0107 0.0143
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0056 0.011
Mycobacterium tuberculosis Possible exported protein 0.1096 0.5101 1
Echinococcus multilocularis Smad4 0.0032 0.0039 0.0039
Mycobacterium tuberculosis Conserved protein 0.0036 0.0056 0.011
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0077 0.0252 1
Brugia malayi Thioredoxin reductase 0.0046 0.0107 0.0143
Mycobacterium ulcerans aldehyde dehydrogenase 0.043 0.1935 0.7961
Echinococcus multilocularis carbonic anhydrase 0.035 0.1554 0.1554
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0075
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0056 0.0232
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.013 0.0699
Schistosoma mansoni hypothetical protein 0.0047 0.0111 0.0247
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.2104
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0087 0.03 0.0402
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0059 0.0059
Brugia malayi Matrixin family protein 0.0439 0.1975 0.2648
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0056 0.0232
Echinococcus granulosus adam 0.0032 0.0039 0.0039
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0746 0.3436 0.4608
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0032 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0075
Echinococcus granulosus tumor protein p63 0.0991 0.4604 0.4604
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0032 0.0039 0.0086
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0534 0.243 0.4764
Loa Loa (eye worm) hypothetical protein 0.035 0.1554 0.2084
Echinococcus granulosus carbonic anhydrase 0.035 0.1554 0.1554
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.133 0.1783
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0056 0.0451
Echinococcus granulosus inositol monophosphatase 1 0.0077 0.0252 0.0252
Echinococcus granulosus carbonic anhydrase 0.035 0.1554 0.1554
Brugia malayi Smad1 0.0032 0.0039 0.0052
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.0595 0.0798
Echinococcus granulosus adam 17 protease 0.0202 0.0848 0.0848
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0252 0.0734
Brugia malayi hypothetical protein 0.0032 0.0039 0.0053
Echinococcus granulosus mothers against decapentaplegic 5 0.0032 0.0039 0.0039
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.2104
Onchocerca volvulus 0.0474 0.2142 0.3042
Echinococcus granulosus GPCR family 2 0.0047 0.0111 0.0111
Schistosoma mansoni importin beta-1 0.0028 0.0022 0.005
Mycobacterium leprae Probable lipase LipE 0.0036 0.0056 0.0232
Toxoplasma gondii hypothetical protein 0.035 0.1554 0.8035
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0111 0.0149
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0229 0.0977 0.0977
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0008 0.0011
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0107 0.0143
Mycobacterium ulcerans hydrolase 0.0534 0.243 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0746 0.3436 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0229 0.0977 0.0977
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.2125 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0056 0.0164
Mycobacterium tuberculosis Probable reductase 0.0105 0.0388 0.076
Mycobacterium ulcerans hypothetical protein 0.0036 0.0056 0.0232
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.0388 0.076
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.013 0.0377
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0229 0.0977 0.131
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1083 0.1452
Loa Loa (eye worm) hypothetical protein 0.0439 0.1975 0.2648
Loa Loa (eye worm) hypothetical protein 0.0028 0.0022 0.003
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.043 0.1935 0.1935
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0229 0.0977 0.2172
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0022 0.0065
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0746 0.3436 0.4608
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0022 0.0065
Schistosoma mansoni carbonic anhydrase 0.035 0.1554 0.3456
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0056 0.0075
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0077 0.0252 0.202
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.043 0.1935 0.3793
Leishmania major hypothetical protein, conserved 0.0036 0.0056 0.0164
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0111 0.0111
Onchocerca volvulus 0.0439 0.1975 0.2806
Schistosoma mansoni inositol monophosphatase 0.0077 0.0252 0.0561
Loa Loa (eye worm) hypothetical protein 0.0969 0.4497 0.6031
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0111 0.0111
Brugia malayi Inositol-1 0.0077 0.0252 0.0338
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0252 0.0734
Mycobacterium ulcerans lipase LipD 0.0036 0.0056 0.0232
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.035 0.1554 0.2084
Schistosoma mansoni hypothetical protein 0.0047 0.0111 0.0247
Schistosoma mansoni smad 0.0032 0.0039 0.0086
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0075
Loa Loa (eye worm) matrixin family protein 0.1591 0.7457 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0107 0.055
Echinococcus granulosus microtubule associated protein 2 0.071 0.3266 0.3266
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0056 0.0451
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0056 0.011
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0967 0.1895
Loa Loa (eye worm) hypothetical protein 0.0149 0.0595 0.0798
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0229 0.0977 0.131
Loa Loa (eye worm) hypothetical protein 0.035 0.1554 0.2084
Schistosoma mansoni Smad4 0.0032 0.0039 0.0086
Treponema pallidum gamma-glutamyl phosphate reductase 0.0024 0 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0305 0.1338 0.2974
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0069 0.0214 0.088
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.013 0.067
Brugia malayi Hemopexin family protein 0.0622 0.2847 0.3818
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.013 0.0377
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.0444 0.087
Onchocerca volvulus 0.0036 0.0059 0.0084
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0059 0.0304
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0056 0.0125
Loa Loa (eye worm) Smad1 0.0032 0.0039 0.0052
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0107 0.0209
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0056 0.011
Loa Loa (eye worm) hypothetical protein 0.0051 0.013 0.0174
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.013 1
Trichomonas vaginalis esterase, putative 0.0036 0.0056 0.0451
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0053 0.0053
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0022 0.0116
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.2104
Loa Loa (eye worm) inositol-1 0.0077 0.0252 0.0338
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.0388 0.076
Brugia malayi beta-lactamase family protein 0.0036 0.0056 0.0075
Onchocerca volvulus Matrix metalloproteinase homolog 0.0973 0.4518 0.6417
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0022 0.0022
Schistosoma mansoni hypothetical protein 0.0047 0.0111 0.0247
Mycobacterium leprae PROBABLE HYDROLASE 0.0534 0.243 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.043 0.1935 0.7961
Loa Loa (eye worm) hypothetical protein 0.035 0.1554 0.2084
Schistosoma mansoni hypothetical protein 0.035 0.1554 0.3456
Toxoplasma gondii aldehyde dehydrogenase 0.043 0.1935 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0056 0.0451
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0111 0.0149
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0056 0.0164
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.035 0.1554 0.2084
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0107 0.0107
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0056 0.0056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0229 0.0977 0.2172
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0115 0.0436 0.0436
Echinococcus multilocularis microtubule associated protein 2 0.071 0.3266 0.3266
Onchocerca volvulus 0.0145 0.0578 0.0821
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0059 0.0131
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.2104
Onchocerca volvulus 0.0622 0.2847 0.4045
Leishmania major trypanothione reductase 0.0046 0.0107 0.0311
Onchocerca volvulus 0.0036 0.0056 0.008
Schistosoma mansoni smad1 5 8 and 0.0032 0.0039 0.0086
Brugia malayi Matrixin family protein 0.0439 0.1975 0.2648
Schistosoma mansoni cellular tumor antigen P53 0.0145 0.0578 0.1284
Echinococcus multilocularis inositol monophosphatase 1 0.0077 0.0252 0.0252
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0087 0.03 0.03
Schistosoma mansoni aldehyde dehydrogenase 0.043 0.1935 0.4302
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.035 0.1554 0.2084
Giardia lamblia Alcohol dehydrogenase 0.0024 0 0.5
Schistosoma mansoni inositol monophosphatase 0.0077 0.0252 0.0561
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0252 0.0734
Echinococcus multilocularis geminin 0.0528 0.2401 0.2401
Schistosoma mansoni hypothetical protein 0.0528 0.2401 0.5339
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0059 0.0131
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0069 0.0214 0.0419
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0252 0.0734
Onchocerca volvulus Matrilysin homolog 0.1503 0.704 1
Loa Loa (eye worm) matrix metalloproteinase 0.0439 0.1975 0.2648
Mycobacterium tuberculosis Conserved protein 0.0036 0.0056 0.011
Trypanosoma brucei trypanothione reductase 0.0046 0.0107 0.0311
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0184 0.0761 0.1693
Mycobacterium ulcerans aldehyde dehydrogenase 0.043 0.1935 0.7961
Brugia malayi hypothetical protein 0.0035 0.0053 0.0071
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0056 0.011
Schistosoma mansoni hypothetical protein 0.0622 0.2847 0.6332
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0056 0.316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0229 0.0977 0.0977
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0111 0.0111
Brugia malayi Matrixin family protein 0.1591 0.7457 1
Plasmodium falciparum carbonic anhydrase 0.035 0.1554 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0032 0.0039 0.0052
Leishmania major carbonic anhydrase-like protein 0.0746 0.3436 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0053 0.0053
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0056 0.011
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0056 0.0451
Echinococcus granulosus carbonic anhydrase II 0.0746 0.3436 0.3436
Mycobacterium tuberculosis Conserved protein 0.0036 0.0056 0.011
Schistosoma mansoni carbonic anhydrase-related 0.035 0.1554 0.3456
Echinococcus granulosus TGF beta signal transducer SmadC 0.0032 0.0039 0.0039
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.043 0.1935 0.563
Brugia malayi MH2 domain containing protein 0.0467 0.2109 0.2829
Onchocerca volvulus 0.0286 0.1248 0.1773
Brugia malayi Pre-SET motif family protein 0.0036 0.0059 0.0079
Echinococcus granulosus Smad4 0.0032 0.0039 0.0039
Toxoplasma gondii thioredoxin reductase 0.0046 0.0107 0.0552
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0032 0.0039 0.0087
Schistosoma mansoni smad1 5 8 and 0.0032 0.0039 0.0086
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.035 0.1554 0.2084
Echinococcus multilocularis mothers against decapentaplegic 5 0.0032 0.0039 0.0039
Echinococcus granulosus carbonic anhydrase 0.035 0.1554 0.1554
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0056 0.0164
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0077 0.0252 0.1038
Loa Loa (eye worm) matrixin family protein 0.0973 0.4518 0.6058
Schistosoma mansoni aldehyde dehydrogenase 0.043 0.1935 0.4302
Loa Loa (eye worm) MH2 domain-containing protein 0.0032 0.0039 0.0052
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0087 0.03 0.03
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.0595 0.0798
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0056 0.0075
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0056 0.0232
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0077 0.0252 0.202
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0087 0.03 0.0667
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0056 0.0056
Echinococcus multilocularis carbonic anhydrase II 0.0746 0.3436 0.3436
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0056 0.011
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0746 0.3436 0.764
Loa Loa (eye worm) hypothetical protein 0.0439 0.1975 0.2648
Loa Loa (eye worm) hypothetical protein 0.0102 0.0371 0.0497
Leishmania major hypothetical protein, conserved 0.0051 0.013 0.0377
Echinococcus granulosus smad 0.0032 0.0039 0.0039
Schistosoma mansoni microtubule-associated protein tau 0.071 0.3266 0.7263
Schistosoma mansoni carbonic anhydrase-related 0.035 0.1554 0.3456
Echinococcus multilocularis carbonic anhydrase 0.035 0.1554 0.1554
Plasmodium falciparum glutathione reductase 0.0046 0.0107 0.055
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0077 0.0252 0.1303
Echinococcus granulosus snurportin 1 0.0303 0.133 0.133
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0111 0.0111
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.0371 0.0497
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1248 1
Echinococcus multilocularis smad 0.0032 0.0039 0.0039
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0746 0.3436 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.0444 0.087
Loa Loa (eye worm) hypothetical protein 0.0047 0.0111 0.0149
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.035 0.1554 0.2084
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0969 0.4497 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.043 0.1935 0.1935
Loa Loa (eye worm) carbonic anhydrase 3 0.0746 0.3436 0.4608
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0077 0.0252 1
Mycobacterium ulcerans beta-lactamase 0.0036 0.0056 0.0232

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 30 ug ml-1 Growth inhibition of mouse L929 cells after 5 days by MTT assay ChEMBL. 17870540
IC50 (functional) = 30 ug ml-1 Growth inhibition of mouse L929 cells after 5 days by MTT assay ChEMBL. 17870540
Potency (binding) = 12.5893 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 13.1154 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) 15.8489 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] ChEMBL. No 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) = 22.3872 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 39.8107 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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