Detailed information for compound 236255

Basic information

Technical information
  • TDR Targets ID: 236255
  • Name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene- 5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofu ran-2-one
  • MW: 232.318 | Formula: C15H20O2
  • H donors: 0 H acceptors: 1 LogP: 3.7 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
  • InChi: 1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
  • InChiKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one
  • alantolactone
  • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzoxol-2-one
  • 546-43-0
  • Elecampane camphor
  • Eupatal
  • Helenine
  • Inula camphor
  • NSC 302289
  • NSC 93131
  • Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-
  • Spectrum3_001358
  • AIDS014287
  • C09289
  • Spectrum2_000297
  • KBio2_000777
  • KBio2_003345
  • KBio2_005913
  • 80367-94-8 (STERIOCHEMISTRY UNSPECIFIED)
  • AIDS-014287
  • 4.alpha.H-Eudesma-5,11(13)-dien-12-oic acid, 8.beta.-hydroxy-, .gamma.-lactone
  • Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-
  • NSC93131
  • Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3a.alpha.,5.beta.,8a.beta.,9a.alpha.)]-
  • KBioSS_000777
  • NCI60_042073
  • ZINC03881905
  • Spectrum5_000383
  • Spectrum_000297
  • SPECTRUM310010
  • KBioGR_002284
  • STOCK1N-11111
  • SPBio_000234
  • BSPBio_003175
  • SDCCGMLS-0066583.P001
  • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
  • CHEBI:2540
  • KBio3_002395
  • Spectrum4_001772
  • (3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one
  • 4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone (8CI)
  • AI3-31147
  • Alant camphor
  • EINECS 208-899-3

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
Loa Loa (eye worm) hypothetical protein 0.0163 0.0444 0.0444
Trypanosoma cruzi histone deacetylase, putative 0.0337 0.0976 0.1917
Mycobacterium tuberculosis Probable peptidase 0.0617 0.1834 0.4241
Echinococcus multilocularis histone deacetylase 3 0.0415 0.1216 0.1175
Leishmania major histone deacetylase, putative 0.0337 0.0976 0.1917
Schistosoma mansoni histone deacetylase hda2 0.017 0.0466 0.0421
Trypanosoma brucei oligopeptidase b 0.0617 0.1834 0.3782
Toxoplasma gondii prolyl endopeptidase 0.1552 0.4693 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0049 0.0095 0.0049
Trypanosoma cruzi histone deacetylase, putative 0.017 0.0466 0.0806
Schistosoma mansoni cathepsin D (A01 family) 0.0104 0.0264 0.0219
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0046 0.0046
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0163 0.0444 0.076
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0617 0.1834 0.3782
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0617 0.1834 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0156 0.0422 0.292
Schistosoma mansoni caspase-7 (C14 family) 0.0061 0.0134 0.0088
Trichomonas vaginalis histone deacetylase, putative 0.0415 0.1216 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0163 0.0444 0.076
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0163 0.0444 0.076
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0156 0.0422 0.292
Schistosoma mansoni chromatin regulatory protein sir2 0.0156 0.0422 0.0378
Brugia malayi transcriptional regulator, Sir2 family protein 0.0049 0.0095 0.0095
Brugia malayi Subtilase family protein 0.0272 0.0779 0.0779
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0156 0.0422 0.0378
Echinococcus granulosus caspase 2 0.0061 0.0134 0.0088
Brugia malayi Cell death protein 3 precursor 0.0061 0.0134 0.0134
Entamoeba histolytica hypothetical protein, conserved 0.0163 0.0444 0.3116
Loa Loa (eye worm) hypothetical protein 0.0186 0.0516 0.0516
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0163 0.0444 0.04
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0186 0.0516 0.0472
Schistosoma mansoni histone deacetylase hda2 0.0343 0.0997 0.0955
Plasmodium falciparum plasmepsin IX 0.009 0.0223 0.1143
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0163 0.0444 0.076
Echinococcus multilocularis c Jun NH2 terminal kinase 0.3287 1 1
Loa Loa (eye worm) hypothetical protein 0.1552 0.4693 0.4693
Schistosoma mansoni serine/threonine protein kinase 0.3287 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0236 0.0668 0.0624
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0163 0.0444 0.04
Trypanosoma cruzi Aph-1 protein, putative 0.0094 0.0235 0.0305
Trypanosoma cruzi prolyl endopeptidase 0.1552 0.4693 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0236 0.0668 0.0624
Onchocerca volvulus Deterin homolog 0.0186 0.0516 0.1011
Trypanosoma brucei histone deacetylase 2 0.017 0.0466 0.0806
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.1389 0.4195 1
Trypanosoma cruzi hypothetical protein, conserved 0.0163 0.0444 0.076
Onchocerca volvulus Cell death protein 3 homolog 0.0061 0.0134 0.0189
Trypanosoma brucei histone deacetylase 3 0.0337 0.0976 0.1917
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.1552 0.4693 1
Brugia malayi Histone deacetylase 1 0.0415 0.1216 0.1216
Echinococcus granulosus histone deacetylase 1 0.0415 0.1216 0.1175
Schistosoma mansoni chromatin regulatory protein sir2 0.0236 0.0668 0.0624
Schistosoma mansoni chromatin regulatory protein sir2 0.0049 0.0095 0.0049
Echinococcus multilocularis histone deacetylase 6 0.0343 0.0997 0.0955
Plasmodium falciparum peptidase, putative 0.0163 0.0444 0.3116
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0163 0.0444 0.076
Brugia malayi histone deacetylase 3 (HD3) 0.0415 0.1216 0.1216
Brugia malayi Histone deacetylase family protein 0.0337 0.0976 0.0976
Giardia lamblia Histone deacetylase 0.0415 0.1216 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0444 0.0444
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0415 0.1216 1
Echinococcus granulosus c-Jun N-terminal kinases 0.3287 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0415 0.1216 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0617 0.1834 0.3782
Toxoplasma gondii histone deacetylase HDAC1 0.0337 0.0976 0.1917
Loa Loa (eye worm) sirtuin 4 0.0049 0.0095 0.0095
Schistosoma mansoni chromatin regulatory protein sir2 0.0049 0.0095 0.0049
Schistosoma mansoni chromatin regulatory protein sir2 0.0236 0.0668 0.0624
Echinococcus granulosus histone deacetylase 6 0.0337 0.0976 0.0935
Brugia malayi prolyl oligopeptidase family protein 0.0163 0.0444 0.0444
Loa Loa (eye worm) histone deacetylase 3 0.0415 0.1216 0.1216
Loa Loa (eye worm) transcriptional regulator 0.0236 0.0668 0.0668
Toxoplasma gondii histone deacetylase HDAC2 0.0415 0.1216 0.2437
Trypanosoma brucei histone deacetylase 4 0.0337 0.0976 0.1917
Loa Loa (eye worm) hypothetical protein 0.0156 0.0422 0.0422
Echinococcus granulosus Dipeptidyl peptidase 9 0.0163 0.0444 0.04
Schistosoma mansoni gamma-secretase subunit aph-1 0.0242 0.0688 0.0645
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0186 0.0516 0.0516
Plasmodium vivax hypothetical protein, conserved 0.0163 0.0444 0.3116
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0049 0.0095 0.0049
Echinococcus granulosus apoptotic protease activating factor 1 0.0061 0.0134 0.0088
Plasmodium falciparum histone deacetylase 2 0.0337 0.0976 0.7864
Trypanosoma brucei histone deacetylase, putative 0.0337 0.0976 0.1917
Brugia malayi intermediate filament protein 0.0033 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0107 0.0274 0.0274
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0049 0.0095 0.0049
Onchocerca volvulus 0.0186 0.0516 0.1011
Schistosoma mansoni inhibitor of apoptosis protein 0.0186 0.0516 0.0472
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0236 0.0668 0.5108
Schistosoma mansoni histone deacetylase 0.0415 0.1216 0.1175
Loa Loa (eye worm) transcriptional regulator 0.0049 0.0095 0.0095
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1552 0.4693 0.4668
Schistosoma mansoni histone deacetylase 1 2 3 0.017 0.0466 0.0421
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0186 0.0516 0.0472
Entamoeba histolytica prolyl oligopeptidase family protein 0.0163 0.0444 0.3116
Plasmodium vivax histone deacetylase, putative 0.017 0.0466 0.3305
Loa Loa (eye worm) prolyl oligopeptidase 0.0163 0.0444 0.0444
Plasmodium vivax histone deacetylase 2, putative 0.0337 0.0976 0.7864
Echinococcus granulosus inhibitor of apoptosis protein 0.0186 0.0516 0.0472
Trichomonas vaginalis histone deacetylase, putative 0.0415 0.1216 1
Echinococcus granulosus histone deacetylase 6 0.0343 0.0997 0.0955
Trypanosoma brucei histone deacetylase 1 0.0415 0.1216 0.2437
Plasmodium vivax aspartyl protease, putative 0.009 0.0223 0.1143
Loa Loa (eye worm) histone deacetylase 7A 0.0337 0.0976 0.0976
Loa Loa (eye worm) transcriptional regulator 0.0049 0.0095 0.0095
Brugia malayi histone deacetylase 1 (HD1) 0.0415 0.1216 0.1216
Trypanosoma cruzi hypothetical protein, conserved 0.0163 0.0444 0.076
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0163 0.0444 0.04
Echinococcus multilocularis caspase 2 0.0061 0.0134 0.0088
Trypanosoma brucei prolyl oligopeptidase, putative 0.0617 0.1834 0.3782
Trichomonas vaginalis histone deacetylase, putative 0.0415 0.1216 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0617 0.1834 0.3782
Plasmodium vivax histone deacetylase, putative 0.0337 0.0976 0.7864
Loa Loa (eye worm) prolyl oligopeptidase 0.0163 0.0444 0.0444
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.3287 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0415 0.1216 0.2437
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0617 0.1834 0.5
Trypanosoma cruzi oligopeptidase b 0.0617 0.1834 0.3782
Toxoplasma gondii histone deacetylase HDAC3 0.0415 0.1216 0.2437
Loa Loa (eye worm) hypothetical protein 0.017 0.0466 0.0466
Schistosoma mansoni hypothetical protein 0.0061 0.0134 0.0088
Trichomonas vaginalis histone deacetylase, putative 0.0415 0.1216 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0134 0.0134
Echinococcus granulosus histone deacetylase 6 0.0337 0.0976 0.0935
Schistosoma mansoni histone deacetylase 0.0415 0.1216 0.1175
Schistosoma mansoni histone deacetylase 4 5 0.0337 0.0976 0.0935
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0156 0.0422 0.292
Echinococcus granulosus histone deacetylase 8 0.017 0.0466 0.0421
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0272 0.0779 0.0736
Toxoplasma gondii hypothetical protein 0.0163 0.0444 0.076
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.0444 0.3116
Trypanosoma cruzi histone deacetylase, putative 0.0337 0.0976 0.1917
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0236 0.0668 0.5108
Echinococcus granulosus gamma secretase subunit aph 1 0.0242 0.0688 0.0645
Plasmodium vivax aspartyl protease, putative 0.009 0.0223 0.1143
Onchocerca volvulus Prolyl endopeptidase homolog 0.1552 0.4693 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0617 0.1834 0.3782
Schistosoma mansoni cathepsin D (A01 family) 0.0104 0.0264 0.0219
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0242 0.0688 0.0688
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0049 0.0095 0.0049
Leishmania major histone deacetylase, putative 0.0415 0.1216 0.2437
Entamoeba histolytica prolyl oligopeptidase family protein 0.0163 0.0444 0.3116
Trypanosoma cruzi histone deacetylase, putative 0.017 0.0466 0.0806
Onchocerca volvulus 0.0061 0.0134 0.0189
Schistosoma mansoni chromatin regulatory protein sir2 0.0049 0.0095 0.0049
Toxoplasma gondii histone deacetylase HDAC5 0.017 0.0466 0.0806
Giardia lamblia Hypothetical protein 0.0236 0.0668 0.5108
Loa Loa (eye worm) hypothetical protein 0.0415 0.1216 0.1216
Loa Loa (eye worm) hypothetical protein 0.0033 0.0046 0.0046
Giardia lamblia Alanyl dipeptidyl peptidase 0.0163 0.0444 0.3116
Loa Loa (eye worm) hypothetical protein 0.0061 0.0134 0.0134
Echinococcus multilocularis histone deacetylase 0.0337 0.0976 0.0935
Brugia malayi hypothetical protein 0.0061 0.0134 0.0134
Trypanosoma cruzi Aph-1 protein, putative 0.0094 0.0235 0.0305
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0046 0.0046
Trypanosoma cruzi histone deacetylase 1, putative 0.0415 0.1216 0.2437
Plasmodium falciparum histone deacetylase, putative 0.0337 0.0976 0.7864
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0156 0.0422 0.0378
Entamoeba histolytica histone deacetylase, putative 0.0415 0.1216 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0457 0.0457
Plasmodium falciparum histone deacetylase 1 0.0415 0.1216 1
Schistosoma mansoni histone deacetylase 4 5 0.0337 0.0976 0.0935
Brugia malayi prolyl oligopeptidase family protein 0.0163 0.0444 0.0444
Leishmania major histone deacetylase, putative 0.0415 0.1216 0.2437
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0236 0.0668 0.0624
Onchocerca volvulus Histone deacetylase 10 homolog 0.017 0.0466 0.0903
Trypanosoma brucei prolyl endopeptidase 0.1552 0.4693 1
Brugia malayi prolyl oligopeptidase family protein 0.0163 0.0444 0.0444
Leishmania major oligopeptidase b 0.0617 0.1834 0.3782
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0102 0.0258 0.0213
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0156 0.0422 0.292
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0236 0.0668 0.1245
Echinococcus multilocularis histone deacetylase 6 0.0337 0.0976 0.0935
Plasmodium vivax histone deacetylase 1, putative 0.0415 0.1216 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0163 0.0444 0.076
Brugia malayi prolyl oligopeptidase family protein 0.0163 0.0444 0.0444
Brugia malayi histone deacetylase 11 0.017 0.0466 0.0466
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0186 0.0516 0.0516
Echinococcus granulosus histone deacetylase 0.0337 0.0976 0.0935
Echinococcus multilocularis histone deacetylase 6 0.0337 0.0976 0.0935
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0236 0.0668 0.5108
Toxoplasma gondii histone deacetylase HDAC4 0.017 0.0466 0.0806
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0163 0.0444 0.04
Echinococcus multilocularis apoptotic protease activating factor 1 0.0061 0.0134 0.0088
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0163 0.0444 0.076
Trypanosoma brucei Aph-1 protein, putative 0.0094 0.0235 0.0305
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0236 0.0668 0.1245
Loa Loa (eye worm) histone deacetylase 11 0.017 0.0466 0.0466
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0046 0.0046
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0163 0.0444 0.3116
Loa Loa (eye worm) histone deacetylase 0.0337 0.0976 0.0976
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0415 0.1216 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0163 0.0444 0.3116
Echinococcus granulosus acylamino acid releasing enzyme 0.0163 0.0444 0.04
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0102 0.0258 0.0213
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0163 0.0444 0.0857
Plasmodium falciparum plasmepsin X 0.009 0.0223 0.1143
Echinococcus multilocularis chromatin regulatory protein sir2 0.0236 0.0668 0.0624
Trichomonas vaginalis histone deacetylase, putative 0.0415 0.1216 1
Brugia malayi gamma-secretase subunit aph-1 0.0242 0.0688 0.0688
Loa Loa (eye worm) hypothetical protein 0.0186 0.0516 0.0516
Brugia malayi prolyl oligopeptidase family protein 0.1552 0.4693 0.4693
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0242 0.0688 0.5289
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0617 0.1834 0.4241
Leishmania major histone deacetylase, putative 0.0337 0.0976 0.1917
Echinococcus multilocularis prolyl endopeptidase 0.1552 0.4693 0.4668
Loa Loa (eye worm) subtilase 0.0272 0.0779 0.0779
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0163 0.0444 0.076
Brugia malayi Histone deacetylase family protein 0.0337 0.0976 0.0976
Brugia malayi NAD-dependent deacetylase SIRT1 0.0156 0.0422 0.0422
Echinococcus multilocularis histone deacetylase 1 0.0415 0.1216 0.1175
Trypanosoma cruzi histone deacetylase, putative 0.0337 0.0976 0.1917
Brugia malayi transcriptional regulator, Sir2 family protein 0.0236 0.0668 0.0668
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0186 0.0516 0.0472
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1552 0.4693 0.4668
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0163 0.0444 0.04
Brugia malayi transcriptional regulator, Sir2 family protein 0.0049 0.0095 0.0095
Giardia lamblia Alanyl dipeptidyl peptidase 0.0163 0.0444 0.3116
Echinococcus multilocularis gamma secretase subunit aph 1 0.0242 0.0688 0.0645
Loa Loa (eye worm) histone deacetylase 1 0.0415 0.1216 0.1216
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0163 0.0444 0.04
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0163 0.0444 0.3116
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0156 0.0422 0.292
Leishmania major silent information regulator 2, putative 0.0236 0.0668 0.1245
Loa Loa (eye worm) hypothetical protein 0.0032 0.0044 0.0044
Schistosoma mansoni hypothetical protein 0.0186 0.0516 0.0472
Echinococcus multilocularis acylamino acid releasing enzyme 0.0163 0.0444 0.04
Loa Loa (eye worm) hypothetical protein 0.0174 0.0478 0.0478
Echinococcus granulosus prolyl endopeptidase 0.1552 0.4693 0.4668
Echinococcus granulosus chromatin regulatory protein sir2 0.0236 0.0668 0.0624
Echinococcus multilocularis inhibitor of apoptosis protein 0.0186 0.0516 0.0472
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0236 0.0668 0.1245
Echinococcus granulosus histone deacetylase 3 0.0415 0.1216 0.1175
Echinococcus multilocularis histone deacetylase 8 0.017 0.0466 0.0421
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0163 0.0444 0.3116
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0163 0.0444 0.04
Echinococcus granulosus histone deacetylase 7 0.0337 0.0976 0.0935
Trypanosoma cruzi oligopeptidase b 0.0617 0.1834 0.3782
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0163 0.0444 0.3116
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0415 0.1216 1
Toxoplasma gondii aspartyl protease ASP3 0.009 0.0223 0.0279
Echinococcus multilocularis histone deacetylase 7 0.0337 0.0976 0.0935

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Inhibition of E. coli K12 Mur A C115D at 50 uM in presence of UNAG ChEMBL. 16945528
Activity (functional) = 9.9 % Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of apoptotic cells (cells with DNA content less than cells in G1 phase) was reported. ChEMBL. 11212128
Activity (functional) = 9.9 % Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of apoptotic cells (cells with DNA content less than cells in G1 phase) was reported. ChEMBL. 11212128
Activity (binding) = 40.3 % Estrogenic activity at ERalpha in human MVLN cells at 20 ug/mL after 24 hrs by luciferase reporter gene assay relative to E2 ChEMBL. 22137340
Activity (binding) = 47.03 % Estrogenic activity at ERalpha in human MVLN cells at 100 ug/mL after 24 hrs by luciferase reporter gene assay relative to E2 ChEMBL. 22137340
c.v (functional) = 3.4 Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and c.v. value was reported. ChEMBL. 11212128
G2/M (functional) = 17 % Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G2/M phase was reported. ChEMBL. 11212128
G2/M (functional) = 17 % Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G2/M phase was reported. ChEMBL. 11212128
GI (functional) = 30 % Evaluated for the effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G1 phase was reported. ChEMBL. 11212128
GI (functional) = 30 % Evaluated for the effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G1 phase was reported. ChEMBL. 11212128
GI50 (functional) -5.703 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.615 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.522 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.403 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.332 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.319 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.306 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.305 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.999 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.976 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.921 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 4.626 Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay ChEMBL. 23501116
IC50 (functional) = 2.4 ug ml-1 Antiproliferative activity against human HUVEC assessed as inhibition of cell proliferation after 72 hrs by CCK8 assay ChEMBL. 23451797
IC50 (functional) = 0.7 uM In vitro inhibitory activity against K562 human leukemia cell line ChEMBL. 11212128
IC50 (functional) = 0.7 uM In vitro inhibitory activity against K562 human leukemia cell line ChEMBL. 11212128
IC50 (functional) = 0.7 uM Antiproliferative activity against human K562 cells ChEMBL. No reference
IC50 (functional) = 1.17 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production pretreated for 30 mins before LPS challenge measured 24 hrs after LPS challenge by Griess reaction method ChEMBL. 21924800
IC50 (binding) = 23.64 uM Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay ChEMBL. 23501116
IC50 (binding) > 50 uM Inhibition of E. coli K12 Mur A in presence of UNAG ChEMBL. 16945528
IC50 (binding) > 50 uM Inhibition of P. aeruginosa PAO1293 MurA in presence of UNAG ChEMBL. 16945528
IC50 (binding) > 50 uM Inhibition of E. coli K12 Mur A in presence of UNAG ChEMBL. 16945528
IC50 (binding) > 50 uM Inhibition of P. aeruginosa PAO1293 MurA in presence of UNAG ChEMBL. 16945528
Inhibition (binding) = 25 % Inhibition of anisomycin-induced p38 phosphorylation in human U937 cells by Phospho-Flow cytometry at 20 uM ChEMBL. 18157122
Inhibition (ADMET) = 115.1734486 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 115.9868594 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
S (functional) = 53 % Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in S phase was reported. ChEMBL. 11212128
S (functional) = 53 % Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in S phase was reported. ChEMBL. 11212128

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21924800
Homo sapiens ChEMBL23 11212128

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

5 literature references were collected for this gene.

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