Detailed information for compound 501829

Basic information

Technical information
  • TDR Targets ID: 501829
  • Name: (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7 -dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3- dihydrochromen-4-one
  • MW: 438.513 | Formula: C26H30O6
  • H donors: 3 H acceptors: 4 LogP: 6.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O
  • InChi: 1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-13,22,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t22-/m0/s1
  • InChiKey: PMKNILHJZILHLN-AGBQBWRISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one
  • (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
  • (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-2,3-dihydrochromen-4-one
  • (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one
  • (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromanone

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
Trypanosoma cruzi thymidine kinase, putative 0.0262 0.0314 0.0305
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0014 0.0014
Trypanosoma brucei thymidylate kinase, putative 0.0304 0.0366 0.0357
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0002 0.0002
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.0071 0.0073
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0036 0.0542
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0014 0.0014
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0076 0.0083 0.0086
Echinococcus multilocularis dnaJ subfamily B 0.0423 0.0514 0.0531
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0036 0.0043
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.1266
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.0035 0.0036
Brugia malayi Dihydrofolate reductase 0.0482 0.0587 0.0607
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0014 0.0014
Brugia malayi nuclear hormone receptor family member nhr-6 0.001 0.0001 0.0001
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0036 0.0027
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0017 0.0009
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0014 0.0014
Echinococcus granulosus FTZ F1 alpha 0.002 0.0014 0.0014
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.001 0.001
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0014 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.3714 0.46 1
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0002 0.0002
Schistosoma mansoni phosphoglucomutase 0.0022 0.0017 0.0017
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.001 0.001
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0023 0.0014
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8062 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.1905
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Brugia malayi Latrophilin receptor protein 2 0.0064 0.0069 0.0071
Brugia malayi steroid hormone receptor 0.002 0.0014 0.0014
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.0071 0.0073
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0014 0.0014
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.0083 0.0086
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.0035 0.0036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0014 0.0014
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0009 0.0009
Brugia malayi RNase H family protein 0.0022 0.0017 0.0017
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0017 0.0018
Schistosoma mansoni cpg binding protein 0.0031 0.0028 0.0028
Mycobacterium tuberculosis Hypothetical protein 0.3714 0.46 0.4746
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0014 0.0014
Schistosoma mansoni transient receptor potential channel 0.0066 0.0071 0.0073
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0482 0.0587 0.0598
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.1266
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0083 0.0074
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0067 0.0069
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0059 0.0049
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0014 0.0014
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0014 0.0014
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0009 0.0009
Echinococcus granulosus transient receptor potential gamma protein 0.01 0.0113 0.0117
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.0083 0.0085
Brugia malayi latrophilin 2 splice variant baaae 0.0139 0.0161 0.0166
Trichomonas vaginalis thymidylate kinase, putative 0.0304 0.0366 0.0762
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0028 0.0023 0.0014
Echinococcus multilocularis thymidylate synthase 0.7806 0.9682 1
Trichomonas vaginalis thymidine kinase, putative 0.0262 0.0314 0.0649
Onchocerca volvulus 0.0023 0.0017 0.0017
Echinococcus multilocularis cpg binding protein 0.0031 0.0028 0.0029
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0064 0.0069 0.0071
Loa Loa (eye worm) hypothetical protein 0.0034 0.0031 0.0032
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Echinococcus granulosus thymidylate synthase 0.7806 0.9682 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0014 0.0014
Echinococcus granulosus dihydrofolate reductase 0.0482 0.0587 0.0607
Mycobacterium ulcerans thymidylate synthase 0.7806 0.9682 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0067 0.0059
Schistosoma mansoni cpg binding protein 0.0031 0.0028 0.0028
Brugia malayi MH2 domain containing protein 0.0248 0.0297 0.0307
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0067 0.0059
Chlamydia trachomatis dihydrofolate reductase 0.0482 0.0587 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0017 0.0008
Echinococcus granulosus smad 0.0017 0.001 0.001
Loa Loa (eye worm) inositol-1 0.0038 0.0036 0.0037
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.0071 0.0073
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8062 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0036 0.0027
Trichomonas vaginalis thymidine kinase, putative 0.0262 0.0314 0.0649
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0002 0.0001
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0036 0.0043
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0119 0.0137 0.0128
Schistosoma mansoni inositol monophosphatase 0.0038 0.0036 0.0037
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0014 0.0014
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0051 0.0043
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0036 0.0027
Loa Loa (eye worm) hypothetical protein 0.0037 0.0035 0.0036
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.0071 0.0073
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0078 0.008
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.001 0.0001
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0014 0.0014
Schistosoma mansoni dihydrofolate reductase 0.0482 0.0587 0.0606
Brugia malayi Calcitonin receptor-like protein seb-1 0.0203 0.0241 0.0249
Plasmodium falciparum thymidylate kinase 0.0304 0.0366 0.0357
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0203 0.0241 0.0249
Entamoeba histolytica hypothetical protein 0.0072 0.0078 0.175
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0014 0.0014
Brugia malayi MH2 domain containing protein 0.0017 0.001 0.001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0203 0.0241 0.0249
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0009 0.0009
Mycobacterium ulcerans hypothetical protein 0.0023 0.0017 0.0007
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.0083 0.0074
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0.0017 0.0007
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0383 0.0464 0.0455
Entamoeba histolytica hypothetical protein 0.0072 0.0078 0.175
Schistosoma mansoni hypothetical protein 0.0423 0.0514 0.0531
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0014 0.0014
Schistosoma mansoni Smad4 0.0017 0.001 0.0009
Giardia lamblia CDC8 0.0304 0.0366 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0078 0.0081
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0482 0.0587 0.059
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0011 0.0002 0.0002
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.001 0.0001
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0.0017 0.0007
Brugia malayi hypothetical protein 0.001 0.0001 0.0001
Brugia malayi hypothetical protein 0.0156 0.0183 0.0189
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0023 0.0017 0.0018
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8062 1 1
Schistosoma mansoni thymidylate kinase 0.0304 0.0366 0.0378
Brugia malayi nuclear receptor RXR 0.001 0.0001 0.0001
Onchocerca volvulus Putative thymidylate kinase 0.0304 0.0366 0.0378
Leishmania major hypothetical protein, conserved 0.0119 0.0137 0.0128
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0014 0.0014
Brugia malayi nuclear receptor NHR-88 0.002 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0165 0.0193 0.0199
Schistosoma mansoni cpg binding protein 0.003 0.0026 0.0026
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0014 0.0014
Schistosoma mansoni smad1 5 8 and 0.0017 0.001 0.0009
Echinococcus granulosus transient receptor potential ion channel A 0.0097 0.0109 0.0113
Echinococcus multilocularis geminin 0.0165 0.0193 0.0199
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0067 0.0059
Echinococcus granulosus dnaJ subfamily B 0.0423 0.0514 0.0531
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0017 0.0009
Schistosoma mansoni nuclear hormone receptor 0.002 0.0014 0.0014
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0119 0.0137 0.0128
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0011 0.0002 0.0002
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0014 0.0014
Loa Loa (eye worm) thymidylate kinase 0.0304 0.0366 0.0378
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0064 0.0069 0.0071
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0036 0.0027
Echinococcus granulosus Smad4 0.0017 0.001 0.001
Trypanosoma cruzi thymidylate kinase, putative 0.0304 0.0366 0.0357
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0051 0.0052
Brugia malayi nuclear receptor NHR-67 0.001 0.0001 0.0001
Loa Loa (eye worm) transcription factor SMAD2 0.0248 0.0297 0.0307
Brugia malayi conserved hypotetical protein 0.001 0.0001 0.0001
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0064 0.0069 0.0071
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0036 0.0027
Schistosoma mansoni hypothetical protein 0.0139 0.0161 0.0166
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0014 0.0014
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0017 0.0007
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0051 0.0052
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0064 0.0069 0.0071
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.4763 0.5904 0.6091
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0036 0.0561
Schistosoma mansoni transient receptor potential channel 0.01 0.0113 0.0117
Brugia malayi Nuclear hormone receptor E75 0.001 0.0001 0.0001
Echinococcus multilocularis ribonuclease H1 0.0022 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0064 0.0069 0.007
Brugia malayi orphan nuclear receptor NR2E1 0.001 0.0001 0.0001
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0051 0.0034
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0304 0.0366 0.0378
Echinococcus granulosus GPCR family 2 0.0064 0.0069 0.0071
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0021 0.0133
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.001 0.0001
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3714 0.46 0.4595
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.7806 0.9682 1
Echinococcus multilocularis thymidylate kinase 0.0304 0.0366 0.0378
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0014 0.0014
Leishmania major thymidine kinase, putative 0.0262 0.0314 0.0305
Brugia malayi thymidylate synthase 0.7806 0.9682 1
Brugia malayi Inositol-1 0.0038 0.0036 0.0037
Loa Loa (eye worm) hypothetical protein 0.0023 0.0017 0.0018
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0304 0.0366 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0067 0.0069
Schistosoma mansoni smad 0.0017 0.001 0.0009
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0203 0.0241 0.0249
Toxoplasma gondii hypothetical protein 0.0026 0.0021 0.0012
Brugia malayi Smad1 0.0017 0.001 0.001
Brugia malayi ecdysteroid receptor 0.002 0.0014 0.0014
Plasmodium vivax thymidylate kinase, putative 0.0304 0.0366 0.0357
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.0074
Loa Loa (eye worm) hypothetical protein 0.0011 0.0002 0.0002
Trichomonas vaginalis thymidylate kinase, putative 0.0304 0.0366 0.0762
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0017 0.0007
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0014 0.0014
Echinococcus multilocularis dihydrofolate reductase 0.0482 0.0587 0.0607
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.001 0.001
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0051 0.0043
Brugia malayi MH1 domain containing protein 0.0017 0.001 0.001
Trypanosoma cruzi thymidylate kinase, putative 0.0304 0.0366 0.0357
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0026 0.0021 0.0004
Schistosoma mansoni hypothetical protein 0.0064 0.0069 0.007
Schistosoma mansoni transient receptor potential channel 0.0066 0.0071 0.0073
Brugia malayi RNase H family protein 0.0022 0.0017 0.0017
Brugia malayi nuclear hormone receptor 0.001 0.0001 0.0001
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.0083 0.0086
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0064 0.0069 0.0071
Brugia malayi CXXC zinc finger family protein 0.003 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0011 0.0002 0.0002
Trypanosoma brucei ribonuclease H1 0.0022 0.0017 0.0007
Brugia malayi nuclear hormone receptor family member odr-7 0.001 0.0001 0.0001
Echinococcus multilocularis smad 0.0017 0.001 0.001
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0009 0.001
Loa Loa (eye worm) Smad1 0.0017 0.001 0.001
Schistosoma mansoni thyroid hormone receptor 0.002 0.0014 0.0014
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0014 0.0014
Echinococcus multilocularis transient receptor potential gamma protein 0.01 0.0113 0.0117
Brugia malayi RNase H family protein 0.0022 0.0017 0.0017
Trypanosoma brucei thymidine kinase 0.0262 0.0314 0.0305
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0156 0.0183 0.0189
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0009 0.0009
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0383 0.0464 0.0455
Echinococcus granulosus ribonuclease H1 0.0022 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0011 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0017 0.001 0.001
Schistosoma mansoni thyroid hormone receptor 0.002 0.0014 0.0014
Brugia malayi hypothetical protein 0.0072 0.0078 0.0081
Brugia malayi ecdysone receptor 0.001 0.0001 0.0001
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.1905
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0009 0.0009
Brugia malayi Probable ClpP-like protease 0.0076 0.0083 0.0086
Toxoplasma gondii thymidylate kinase 0.0304 0.0366 0.0357
Leishmania major ribonuclease H1, putative 0.0022 0.0017 0.0007
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0009 0.0009
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0014 0.0014
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0067 0.0069
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0383 0.0464 0.0455
Schistosoma mansoni inositol monophosphatase 0.0038 0.0036 0.0037
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0017 0.0018
Schistosoma mansoni smad1 5 8 and 0.0017 0.001 0.0009
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0482 0.0587 0.0597
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0031 0.0014
Echinococcus granulosus cpg binding protein 0.0031 0.0028 0.0029
Loa Loa (eye worm) hypothetical protein 0.0017 0.001 0.001
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0014 0.0014
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0014 0.0014
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0036 0.0043
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0014 0.0014
Brugia malayi isocitrate dehydrogenase 0.0017 0.0009 0.001
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0017 0.0007
Echinococcus granulosus thymidylate kinase 0.0304 0.0366 0.0378
Onchocerca volvulus 0.002 0.0014 0.0014
Echinococcus multilocularis Smad4 0.0017 0.001 0.001
Echinococcus granulosus geminin 0.0165 0.0193 0.0199
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0014 0.0014
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0067 0.0058
Brugia malayi MH2 domain containing protein 0.0017 0.001 0.001
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.001 0.001
Toxoplasma gondii ribonuclease HI protein 0.0022 0.0017 0.0007
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.0076
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.001 0.001
Loa Loa (eye worm) dihydrofolate reductase 0.0482 0.0587 0.0607
Onchocerca volvulus 0.003 0.0026 0.0026
Entamoeba histolytica thymidine kinase, putative 0.0262 0.0314 0.8515
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0067 0.006
Onchocerca volvulus Ribonuclease H1 homolog 0.0022 0.0017 0.0017
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0014 0.0014
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0083 0.0076
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0304 0.0366 0.0361
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0011 0.0002 0.0002
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.4763 0.5904 0.6094
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0014 0.0014
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0036 0.0037
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0014 0.0014
Brugia malayi thymidylate kinase 0.0304 0.0366 0.0378
Loa Loa (eye worm) latrophilin receptor protein 2 0.0064 0.0069 0.0071
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0078 0.0081
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0304 0.0366 0.0369
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0014 0.0014
Brugia malayi Nuclear hormone receptor E75 0.001 0.0001 0.0001
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0017 0.0007
Schistosoma mansoni coup transcription factor 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0017 0.001 0.001
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0021 0.0012
Brugia malayi hypothetical protein 0.3714 0.46 0.4751
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8062 1 1
Mycobacterium ulcerans thymidylate kinase 0.0304 0.0366 0.0368
Onchocerca volvulus 0.7806 0.9682 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0067 0.0068
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0064 0.0069 0.0071
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0014 0.0014
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0031 0.0023
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0014 0.0014
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0014 0.0014
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0036 0.0027
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0014 0.0014
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0023 0.0014
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0067 0.0068
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0067 0.0058
Schistosoma mansoni smad1 5 8 and 0.0017 0.001 0.0009
Loa Loa (eye worm) hypothetical protein 0.0139 0.0161 0.0166
Brugia malayi MH1 domain containing protein 0.0017 0.001 0.001
Loa Loa (eye worm) thymidylate synthase 0.7806 0.9682 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.7806 0.9682 1
Schistosoma mansoni thymidylate kinase 0.0304 0.0366 0.0378
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0014 0.0014
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0014 0.0014
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0017 0.0008
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.001 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0014 0.0014
Giardia lamblia Thymidine kinase 0.0262 0.0314 0.8518
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0017 0.0007
Treponema pallidum thymidylate kinase (tmk) 0.0304 0.0366 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0002 0.0002
Brugia malayi hypothetical protein 0.0011 0.0002 0.0002
Schistosoma mansoni transient receptor potential channel 4 0.01 0.0113 0.0117
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 0.0297 0.0307
Trypanosoma brucei thymidylate kinase, putative 0.0304 0.0366 0.0357
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0036 0.0037
Chlamydia trachomatis thymidylate kinase 0.0304 0.0366 0.6166
Schistosoma mansoni hypothetical protein 0.0224 0.0267 0.0276
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0072 0.0078 0.008
Schistosoma mansoni hypothetical protein 0.0165 0.0193 0.0199
Brugia malayi nuclear receptor RXR 0.0011 0.0002 0.0002
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0014 0.0014
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.0083 0.0068
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0009 0.0009
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0017 0.0018
Loa Loa (eye worm) hypothetical protein 0.01 0.0113 0.0117
Schistosoma mansoni hypothetical protein 0.0064 0.0069 0.007
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0017 0.0007
Brugia malayi nuclear receptor NHR-88 0.001 0.0001 0.0001
Echinococcus multilocularis transient receptor potential ion channel A 0.0097 0.0109 0.0113
Entamoeba histolytica hypothetical protein 0.0072 0.0078 0.175
Loa Loa (eye worm) hypothetical protein 0.0017 0.001 0.001
Trypanosoma brucei RNA helicase, putative 0.0224 0.0267 0.0258
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0014 0.0014
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.4763 0.5904 0.6094
Loa Loa (eye worm) hypothetical protein 0.0011 0.0002 0.0002
Schistosoma mansoni phosphoglucomutase 0.0022 0.0017 0.0017
Brugia malayi Transient-receptor-potential like protein 0.0037 0.0035 0.0036
Schistosoma mansoni hypothetical protein 0.0064 0.0069 0.007
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0023 0.0014
Entamoeba histolytica Thymidylate kinase, putative 0.0304 0.0366 1
Trichomonas vaginalis thymidine kinase, putative 0.0262 0.0314 0.0649
Brugia malayi tailless protein 0.001 0.0001 0.0001
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0021 0.0012
Onchocerca volvulus 0.0156 0.0183 0.0188
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0017 0.0007
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8062 1 1
Leishmania major thymidylate kinase-like protein 0.0304 0.0366 0.0357
Brugia malayi hypothetical protein 0.0011 0.0002 0.0002
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0002 0.0001
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0014 0.0014
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0014 0.0014
Trypanosoma cruzi thymidine kinase, putative 0.0262 0.0314 0.0305
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.001 0.0009
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0383 0.0464 0.0455
Trypanosoma brucei unspecified product 0.0028 0.0023 0.0014
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.7806 0.9682 1
Echinococcus multilocularis GPCR, family 2 0.0064 0.0069 0.0071
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0083 0.0074
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0787 0.0967 0.0998
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0014 0.0014
Entamoeba histolytica hypothetical protein 0.0072 0.0078 0.175
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0023 0.0017 0.0018
Brugia malayi nuclear hormone receptor 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0063 0.0067 0.0069
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0014
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0017 0.0008
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.001 0.001
Brugia malayi dihydrofolate reductase family protein 0.0482 0.0587 0.0607
Loa Loa (eye worm) hypothetical protein 0.0017 0.001 0.001
Schistosoma mansoni phosphoglucomutase 0.0022 0.0017 0.0017
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0009 0.0009
Brugia malayi hypothetical protein 0.001 0.0001 0.0001

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.8 Antioxidant activity assessed as DPPH radical scavenging activity at 10 uM by TEAC assay ChEMBL. 17625893
Activity (ADMET) = 2 % Cytotoxicity against rat WB344 cells at 100 uM after 24 hrs ChEMBL. 17625893
Activity (ADMET) = 73 % Cytotoxicity against rat WB344 cells at 25 uM after 24 hrs ChEMBL. 17625893
Activity (ADMET) = 100 % Cytotoxicity against rat WB344 cells at 5 uM after 24 hrs ChEMBL. 17625893
EC50 (functional) = 9.2 uM Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) < 10 uM Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) < 10 uM Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) < 10 uM Cytotoxicity against human RPMI8226 cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) < 10 uM Cytotoxicity against human U266 cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (ADMET) < 10 uM Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by calcein AM assay ChEMBL. 20192247
EC50 (functional) < 10 uM Cytotoxicity against human THP1 cells after 72 hrs by erythosin B staining method ChEMBL. 20192247
IC50 (ADMET) < 10 uM Cytotoxicity against human THP1 cells assessed as cell viability after 24 hrs by WST assay ChEMBL. 25735399
IC50 (binding) = 24.5 uM Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry ChEMBL. 22445674
IC50 (ADMET) = 30.2 uM Cytotoxicity against rat WB344 cells after 24 hrs ChEMBL. 17625893
IC50 (binding) = 109.2 uM Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry ChEMBL. 22445674
Ki (binding) = 23.6 uM Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis ChEMBL. 22445674
Ki (binding) = 149.5 uM Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis ChEMBL. 22445674
MIC (functional) > 32 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by broth microdilution method ChEMBL. 18293924
MIC (functional) > 32 ug ml-1 Antibacterial activity against Candida albicans ATCC 10231 after 48 hrs by broth microdilution method ChEMBL. 18293924

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20192247

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

2 literature references were collected for this gene.

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