Detailed information for compound 326746

Basic information

Technical information
  • TDR Targets ID: 326746
  • Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methy l-2-(methylamino)-3-[3-(trifluoromethyl)pheny l]butanoyl]amino]butanoyl]-methylamino]-2,5-d imethylhex-2-enoic acid
  • MW: 541.646 | Formula: C28H42F3N3O4
  • H donors: 3 H acceptors: 4 LogP: 3.46 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@@H](C(c1cccc(c1)C(F)(F)F)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)\C)C
  • InChi: 1S/C28H42F3N3O4/c1-16(2)20(14-17(3)25(37)38)34(10)24(36)22(26(4,5)6)33-23(35)21(32-9)27(7,8)18-12-11-13-19(15-18)28(29,30)31/h11-16,20-22,32H,1-10H3,(H,33,35)(H,37,38)/b17-14+/t20-,21-,22-/m1/s1
  • InChiKey: HMKGRLPMFXNGLP-ZYRIPLEJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-1-oxo-3-[3-(trifluoromethyl)phenyl]butyl]amino]-1-oxobutyl]-methylamino]-2,5-dimethyl-2-hexenoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-methylamino-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-methylamino-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-methylamino-1-oxo-3-[3-(trifluoromethyl)phenyl]butyl]amino]-1-oxobutyl]-methylamino]-2,5-dimethylhex-2-enoic acid

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
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0088 0.1012 0.1908
Trypanosoma brucei hypothetical protein, conserved 0.0088 0.1012 0.3012
Trypanosoma brucei calpain-like protein, putative 0.002 0.0145 0.0244
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0088 0.1012 0.3482
Schistosoma mansoni caspase-7 (C14 family) 0.003 0.0271 0.0381
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0093 0.1075 0.3701
Leishmania major lanosterol synthase, putative 0.0196 0.2381 0.815
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.007 0.0779 0.1428
Trypanosoma brucei antigen, putative 0.002 0.0145 0.0244
Echinococcus granulosus cpg binding protein 0.003 0.0266 0.0537
Echinococcus multilocularis calpain A 0.0055 0.0595 0.0593
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0074 0.0825 0.1524
Trypanosoma cruzi calpain cysteine peptidase, putative 0.002 0.0145 0.0244
Loa Loa (eye worm) hypothetical protein 0.0093 0.1075 0.3698
Schistosoma mansoni Mername-AA248 (C02 family) 0.002 0.0145 0.0123
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0093 0.1075 0.2039
Brugia malayi Matrixin family protein 0.0074 0.0825 0.2841
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0454 0.1564
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0644 0.1149
Loa Loa (eye worm) matrix metalloproteinase 0.0074 0.0825 0.2838
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0064 0.0709 0.2438
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0246 0.0843
Onchocerca volvulus Deterin homolog 0.0093 0.1075 0.483
Onchocerca volvulus Matrix metalloproteinase homolog 0.0163 0.1963 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0237 0.2905 1
Onchocerca volvulus 0.0093 0.1075 0.483
Brugia malayi calpain 7 0.002 0.0145 0.0501
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0237 0.2905 1
Echinococcus multilocularis calpain 0.002 0.0145 0.0144
Schistosoma mansoni hypothetical protein 0.0398 0.4939 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.0595 0.0593
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0086 0.0295
Leishmania major geranylgeranyltransferase, putative 0.0064 0.0709 0.2257
Loa Loa (eye worm) matrixin family protein 0.0163 0.1963 0.6754
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0237 0.2905 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0237 0.2905 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0261 0.3198 1
Schistosoma mansoni calpain C (C02 family) 0.002 0.0145 0.0123
Brugia malayi Cell death protein 3 precursor 0.003 0.0271 0.0931
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0709 0.2046
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0088 0.1012 0.101
Loa Loa (eye worm) hypothetical protein 0.0033 0.0311 0.1065
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0237 0.2905 1
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0564 0.1938
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.0595 0.1202
Plasmodium vivax hypothetical protein, conserved 0.0153 0.1837 0.6128
Echinococcus multilocularis hypothetical protein 0.002 0.0145 0.0144
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0454 0.0453
Echinococcus granulosus apoptotic protease activating factor 1 0.003 0.0271 0.0545
Trypanosoma brucei calpain-like protein, putative 0.002 0.0145 0.0244
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.3323
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0061 0.0671 0.2308
Schistosoma mansoni cpg binding protein 0.0028 0.0246 0.033
Loa Loa (eye worm) hypothetical protein 0.0048 0.0505 0.1734
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0269
Brugia malayi Matrixin family protein 0.0074 0.0825 0.2841
Schistosoma mansoni hypothetical protein 0.0104 0.1216 0.2328
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.1377
Loa Loa (eye worm) calpain family protein 1 0.0039 0.0387 0.1327
Echinococcus granulosus GPCR family 2 0.0015 0.0086 0.0171
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0088 0.1012 0.3479
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0088 0.1012 0.3012
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0505 0.1738
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.138 0.4747
Loa Loa (eye worm) hypothetical protein 0.0033 0.0311 0.1066
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0088 0.1012 0.3482
Loa Loa (eye worm) hypothetical protein 0.0121 0.1427 0.4908
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0454 0.0453
Echinococcus multilocularis apoptotic protease activating factor 1 0.003 0.0271 0.0269
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0454 0.156
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0086 0.0084
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0088 0.1012 0.2046
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0237 0.2905 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0237 0.2905 0.9064
Giardia lamblia Rab geranylgeranyltransferase 0.0088 0.1012 0.1377
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.1012 0.3012
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0237 0.2905 0.5809
Brugia malayi calpain 5 0.0014 0.0069 0.0238
Brugia malayi MH2 domain containing protein 0.0117 0.138 0.475
Trypanosoma cruzi lanosterol synthase, putative 0.0261 0.3198 1
Schistosoma mansoni hypothetical protein 0.003 0.0271 0.0381
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0454 0.0917
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.3012
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0228 0.2782 0.9575
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0505 0.1734
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0454 0.0917
Trypanosoma brucei lanosterol synthase 0.0261 0.3198 1
Brugia malayi Matrixin family protein 0.0074 0.0825 0.2841
Onchocerca volvulus 0.0033 0.0311 0.0375
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.006 0.0648 0.223
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0244
Trypanosoma cruzi lanosterol synthase, putative 0.0261 0.3198 1
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.0064 0.0709 0.2046
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0454 0.076
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.1012 0.3012
Plasmodium vivax geranylgeranyltransferase, putative 0.0064 0.0709 0.2043
Loa Loa (eye worm) hypothetical protein 0.0053 0.0564 0.1938
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0228 0.2782 0.5555
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0088 0.1012 0.3012
Onchocerca volvulus Matrilysin homolog 0.0074 0.0825 0.3375
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0064 0.0709 0.0708
Schistosoma mansoni hypothetical protein 0.0033 0.0311 0.0464
Echinococcus granulosus inhibitor of apoptosis protein 0.0093 0.1075 0.2175
Brugia malayi calpain family protein 1 0.0053 0.0564 0.1942
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0064 0.0709 0.1285
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.1377
Echinococcus granulosus calpain 5 0.002 0.0145 0.0292
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0088 0.1012 0.2046
Echinococcus multilocularis caspase 2 0.003 0.0271 0.0269
Schistosoma mansoni cpg binding protein 0.003 0.0266 0.0372
Onchocerca volvulus Matrilysin homolog 0.0163 0.1963 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0088 0.1012 0.101
Echinococcus multilocularis calpain 7 (C02 family) 0.002 0.0145 0.0144
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.002 0.0145 0.0244
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0064 0.0709 0.0624
Echinococcus multilocularis inhibitor of apoptosis protein 0.0093 0.1075 0.1074
Schistosoma mansoni survival motor neuron protein 0.0047 0.0493 0.0839
Loa Loa (eye worm) hypothetical protein 0.0015 0.0086 0.0291
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0121 0.1427 0.4911
Onchocerca volvulus Cell death protein 3 homolog 0.003 0.0271 0.0142
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0237 0.2905 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0488 0.1676
Toxoplasma gondii hypothetical protein 0.0088 0.1012 0.1915
Plasmodium vivax transporter, putative 0.0153 0.1837 0.6128
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0088 0.1012 0.1377
Echinococcus granulosus calpain A 0.0055 0.0595 0.1202
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0493 0.1697
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0088 0.1012 0.3139
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0093 0.1075 0.1074
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0086 0.0291
Trypanosoma brucei calpain-like protein, putative 0.002 0.0145 0.0244
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0064 0.0709 0.2257
Leishmania major farnesyltransferase beta subunit 0.0237 0.2905 1
Onchocerca volvulus 0.0047 0.0493 0.1438
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.0145 0.0123
Echinococcus multilocularis calpain family protein 1, d 0.0039 0.0387 0.0385
Onchocerca volvulus 0.0088 0.1012 0.446
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0086 0.0084
Echinococcus multilocularis calpain 5 0.002 0.0145 0.0144
Brugia malayi hypothetical protein 0.0232 0.2839 0.9773
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0088 0.1012 0.3479
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0709 0.2046
Schistosoma mansoni calpain (C02 family) 0.002 0.0145 0.0123
Echinococcus multilocularis geminin 0.0331 0.4095 0.4094
Schistosoma mansoni calpain-7 (C02 family) 0.002 0.0145 0.0123
Schistosoma mansoni peptidylglycine monooxygenase 0.0121 0.1427 0.2763
Echinococcus multilocularis conserved hypothetical protein 0.0105 0.1227 0.1226
Onchocerca volvulus 0.0104 0.1216 0.5648
Onchocerca volvulus 0.0074 0.0825 0.3375
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0064 0.0709 0.1285
Trypanosoma brucei calpain-like protein, putative 0.002 0.0145 0.0244
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0237 0.2905 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0173 0.2088 0.7038
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0505 0.1738
Schistosoma mansoni hypothetical protein 0.0093 0.1075 0.2039
Loa Loa (eye worm) hypothetical protein 0.0064 0.0709 0.2438
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0228 0.2782 0.2781
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0237 0.2905 1
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0269
Schistosoma mansoni inhibitor of apoptosis protein 0.0093 0.1075 0.2039
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0228 0.2782 0.5631
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.138 0.4747
Loa Loa (eye worm) hypothetical protein 0.009 0.1029 0.3538
Loa Loa (eye worm) calpain 5 0.0014 0.0069 0.0233
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0088 0.1012 0.3323
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0595 0.1049
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0564 0.0986
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0145 0.0244
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0237 0.2905 1
Echinococcus granulosus calpain A 0.002 0.0145 0.0292
Onchocerca volvulus 0.003 0.0271 0.0142
Brugia malayi hypothetical protein 0.003 0.0271 0.0931
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0086 0.0171
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0145 0.0244
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0244
Loa Loa (eye worm) hypothetical protein 0.0074 0.0825 0.2838
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.3012
Schistosoma mansoni hypothetical protein 0.0047 0.0493 0.0839
Echinococcus multilocularis cpg binding protein 0.003 0.0266 0.0265
Brugia malayi Hemopexin family protein 0.0104 0.1216 0.4184
Schistosoma mansoni hypothetical protein 0.0331 0.4095 0.8261
Echinococcus multilocularis dnaJ subfamily B 0.0398 0.4939 0.4939
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0086 0.0171
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0267 0.3287 0.6653
Brugia malayi calpain family protein 1 0.0053 0.0564 0.1942
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0237 0.2905 0.5881
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0086 0.0295
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.3012
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0267 0.3287 0.3286
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0244
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.0064 0.0709 0.2046
Echinococcus granulosus calpain 7 C02 family 0.002 0.0145 0.0292
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0088 0.1012 0.1908
Loa Loa (eye worm) hypothetical protein 0.0232 0.2839 0.9773
Brugia malayi Matrixin family protein 0.0178 0.2149 0.7398
Echinococcus granulosus geminin 0.0331 0.4095 0.829
Loa Loa (eye worm) matrixin family protein 0.0178 0.2149 0.7397
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.2839 0.2838
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0237 0.2905 1
Echinococcus granulosus dnaJ subfamily B 0.0398 0.4939 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0237 0.2905 0.2904
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0595 0.1049
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0454 0.076
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0244
Loa Loa (eye worm) hypothetical protein 0.003 0.0271 0.0927
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0064 0.0709 0.0708
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0064 0.0709 0.1285
Loa Loa (eye worm) hypothetical protein 0.0093 0.1075 0.3698
Loa Loa (eye worm) hypothetical protein 0.0074 0.0825 0.2838
Schistosoma mansoni cpg binding protein 0.003 0.0266 0.0372
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.1377
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0145 0.0244
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0088 0.1012 0.101
Mycobacterium leprae PROBABLE HYDROLASE 0.009 0.1029 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0088 0.1012 0.1377
Giardia lamblia Rab geranylgeranyltransferase 0.0088 0.1012 0.1377
Echinococcus granulosus calpain 0.002 0.0145 0.0292
Brugia malayi Matrixin family protein 0.0074 0.0825 0.2841
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0088 0.1012 0.3012
Loa Loa (eye worm) hypothetical protein 0.003 0.0271 0.0927
Giardia lamblia Prenyltransferase 0.0237 0.2905 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.009 0.1029 0.3542
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0269
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0153 0.1837 0.6128
Loa Loa (eye worm) hypothetical protein 0.0088 0.1012 0.3479
Loa Loa (eye worm) hypothetical protein 0.0064 0.0709 0.2438
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0064 0.0709 0.1434
Loa Loa (eye worm) hypothetical protein 0.0228 0.2782 0.9575
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0064 0.0709 0.0624
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0088 0.1012 0.3323
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0088 0.1012 0.3139
Mycobacterium ulcerans hydrolase 0.009 0.1029 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.002 0.0145 0.0244
Toxoplasma gondii hypothetical protein 0.0153 0.1837 0.5438
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0454 0.076
Loa Loa (eye worm) calpain 0.002 0.0145 0.0496
Schistosoma mansoni hypothetical protein 0.0331 0.4095 0.8261
Brugia malayi CXXC zinc finger family protein 0.0028 0.0246 0.0847
Echinococcus granulosus caspase 2 0.003 0.0271 0.0545
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0237 0.2905 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0145 0.0244
Schistosoma mansoni dopamine-beta-monooxygenase 0.0121 0.1427 0.2763
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0093 0.1075 0.3701
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0088 0.1012 0.1377
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0064 0.0709 0.2257
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0237 0.2905 0.9064
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.002 0.0145 0.0244
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0064 0.0709 0.2043
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0311 0.107
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0064 0.0709 0.2441
Trypanosoma cruzi protein farnesyltransferase, putative 0.0237 0.2905 0.9064
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.2839 0.5747
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0088 0.1012 0.2046
Loa Loa (eye worm) hypothetical protein 0.0039 0.0387 0.1327
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0064 0.0709 0.2441
Echinococcus multilocularis GPCR, family 2 0.0015 0.0086 0.0084
Loa Loa (eye worm) hypothetical protein 0.0074 0.0825 0.2838
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0093 0.1075 0.2175

Activities

Activity type Activity value Assay description Source Reference
Effect (functional) 0 Effect of the compound at 5 mpk against DLD1 cell line expressing P-glycoprotein transporter in athymic mice; not available ChEMBL. 15454219
Effect (functional) 0 Effect of the compound at 5 mpk against HCT-15 cell line expressing P-glycoprotein transporter in athymic mice; not available ChEMBL. 15454219
Effect (functional) 0 Effect of the compound at 5 mpk against MX1W cell line expressing P-glycoprotein transporter in athymic mice; not available ChEMBL. 15454219
IC50 (functional) = 0.65 nM Concentration required to kill human epidermoid KB-3-1 cell lines containing very low levels of P-glycoprotein after 3 days of continuous exposure ChEMBL. 15454219
IC50 (functional) = 0.65 nM Concentration required to kill human epidermoid KB-3-1 cell lines containing very low levels of P-glycoprotein after 3 days of continuous exposure ChEMBL. 15454219
IC50 (functional) = 1.7 nM Concentration required to kill human epidermoid KB85 cell lines containing moderate levels of P-glycoprotein after 3 days of continuous exposure ChEMBL. 15454219
IC50 (functional) = 1.7 nM Concentration required to kill human epidermoid KB85 cell lines containing moderate levels of P-glycoprotein after 3 days of continuous exposure ChEMBL. 15454219
IC50 (functional) = 42.7 nM Concentration required to kill human epidermoid KBV1 cell lines containing very high levels of P-glycoprotein after 3 days of continuous exposure ChEMBL. 15454219
IC50 (functional) = 42.7 nM Concentration required to kill human epidermoid KBV1 cell lines containing very high levels of P-glycoprotein after 3 days of continuous exposure ChEMBL. 15454219
Inhibition (functional) = 96 % Percent inhibition of bovine microtubule-assisted protein (MAP) rich tubulin polymerisation at concentration of 0.3 uM; (result for 2) ChEMBL. 15454219
Inhibition (functional) = 98 % Percent inhibition of bovine microtubule-assisted protein (MAP) rich tubulin polymerisation at concentration of 0.3 uM ChEMBL. 15454219
MED (functional) = 1 mpk Minimum effective dose against Lox melanoma human xenograft models in athymic mice ChEMBL. 15454219
MED (functional) = 1 mpk Minimum effective dose against Lox melanoma human xenograft models in athymic mice ChEMBL. 15454219
MTD (functional) > 5 mpk Minimum tolerated dose against Lox melanoma human xenograft models in athymic mice ChEMBL. 15454219
MTD (functional) > 5 mpk Minimum tolerated dose against Lox melanoma human xenograft models in athymic mice ChEMBL. 15454219

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15454219

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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