Detailed information for compound 1513193

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1625.01 | Formula: C80H129N21O15
  • H donors: 21 H acceptors: 15 LogP: 3.28 Rotable bonds: 66
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CC(C)C)CCC(=O)N)CC(C)C)CO
  • InChi: 1S/C80H129N21O15/c1-42(2)30-52(82)69(106)95-60(33-45(7)8)74(111)93-57(26-27-66(83)103)73(110)100-64(37-49-39-89-54-23-16-14-21-51(49)54)78(115)98-62(35-47(11)12)76(113)101-65(41-102)79(116)92-56(24-17-18-28-81)72(109)97-61(34-46(9)10)75(112)96-59(32-44(5)6)70(107)90-40-67(104)91-55(25-19-29-87-80(85)86)71(108)99-63(77(114)94-58(68(84)105)31-43(3)4)36-48-38-88-53-22-15-13-20-50(48)53/h13-16,20-23,38-39,42-47,52,55-65,88-89,102H,17-19,24-37,40-41,81-82H2,1-12H3,(H2,83,103)(H2,84,105)(H,90,107)(H,91,104)(H,92,116)(H,93,111)(H,94,114)(H,95,106)(H,96,112)(H,97,109)(H,98,115)(H,99,108)(H,100,110)(H,101,113)(H4,85,86,87)/t52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
  • InChiKey: NJAHWHJGXZBLJY-PEGQFYQQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus smad 0.0016 0.0074 0.0079
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.013 0.147 1
Onchocerca volvulus 0.013 0.147 0.4095
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0074 0.0074
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.00000034704 0.0000023613
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0373 1
Brugia malayi Carboxylesterase family protein 0.013 0.147 0.158
Schistosoma mansoni hypothetical protein 0.0035 0.0303 0.0325
Entamoeba histolytica hypothetical protein 0.0037 0.0326 0.9622
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0373 1
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.00000034704 0.00000037305
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0074 0.0079
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0339 0.9086
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0074 0.0079
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Schistosoma mansoni acetylcholinesterase 0.013 0.147 0.158
Trypanosoma cruzi DNA polymerase eta, putative 0.0014 0.0052 0.1392
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.013 0.147 0.158
Echinococcus multilocularis dna polymerase kappa 0.004 0.0373 0.0373
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0253 0.6769
Echinococcus multilocularis muscleblind protein 0.0146 0.1666 0.1666
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Brugia malayi Carboxylesterase family protein 0.013 0.147 0.158
Schistosoma mansoni ap endonuclease 0.0038 0.0339 0.0364
Brugia malayi hypothetical protein 0.0037 0.0326 0.0351
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0134 0.1521 0.1635
Loa Loa (eye worm) hypothetical protein 0.0051 0.0499 0.0537
Loa Loa (eye worm) acetylcholinesterase 1 0.0767 0.9303 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0134 0.1521 0.1635
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.00000034704 0.0000023613
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0767 0.9303 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.013 0.147 0.158
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.1521 0.1635
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.004 0.0373 0.2539
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.1521 0.1635
Echinococcus multilocularis para nitrobenzyl esterase 0.013 0.147 0.147
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.013 0.147 0.7063
Brugia malayi Carboxylesterase family protein 0.013 0.147 0.158
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0373 1
Schistosoma mansoni Smad4 0.0016 0.0074 0.0079
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0326 0.0351
Schistosoma mansoni smad1 5 8 and 0.0016 0.0074 0.0079
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0014 0.0052 0.0056
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0177 0.2059 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0253 0.6769
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0339 1
Giardia lamblia DINP protein human, muc B family 0.0021 0.0132 0.3882
Echinococcus multilocularis acetylcholinesterase 0.0767 0.9303 0.9303
Echinococcus granulosus dna polymerase kappa 0.004 0.0373 0.0401
Brugia malayi ImpB/MucB/SamB family protein 0.0014 0.0052 0.0056
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0339 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.1521 0.1635
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0011 0.0011 0.0054
Toxoplasma gondii ATPase, AAA family protein 0.001 0.00000034704 0.0000016854
Loa Loa (eye worm) carboxylesterase 0.013 0.147 0.158
Leishmania major DNA polymerase kappa, putative 0.0021 0.0132 0.0397
Mycobacterium ulcerans aldehyde dehydrogenase 0.0177 0.2059 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0177 0.2059 1
Brugia malayi MH2 domain containing protein 0.0016 0.0074 0.0079
Echinococcus granulosus carboxylesterase 5A 0.0767 0.9303 1
Echinococcus granulosus para nitrobenzyl esterase 0.013 0.147 0.158
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0077 0.2073
Schistosoma mansoni terminal deoxycytidyl transferase 0.0014 0.0052 0.0056
Schistosoma mansoni neuroligin 3 (S09 family) 0.013 0.147 0.158
Echinococcus granulosus family S9 non peptidase ue S09 family 0.013 0.147 0.158
Echinococcus granulosus muscleblind protein 0.0146 0.1666 0.1791
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0132 0.0397
Schistosoma mansoni hypothetical protein 0.0037 0.0326 0.0351
Loa Loa (eye worm) hypothetical protein 0.0767 0.9303 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0014 0.0052 0.0056
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0373 0.1812
Trichomonas vaginalis spcc417.12 protein, putative 0.013 0.147 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0339 0.2307
Brugia malayi MH2 domain containing protein 0.0235 0.2764 0.2971
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0074 0.0074
Trypanosoma brucei unspecified product 0.0034 0.0293 0.7864
Brugia malayi ImpB/MucB/SamB family protein 0.0014 0.0052 0.0056
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0499 0.0537
Echinococcus granulosus dna polymerase eta 0.0014 0.0052 0.0056
Echinococcus multilocularis carboxylesterase 5A 0.0767 0.9303 0.9303
Schistosoma mansoni BC026374 protein (S09 family) 0.013 0.147 0.158
Brugia malayi Carboxylesterase family protein 0.0767 0.9303 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.2764 0.2971
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Brugia malayi hypothetical protein 0.013 0.147 0.158
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0499 0.0537
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0074 0.008
Echinococcus multilocularis dna polymerase eta 0.0014 0.0052 0.0052
Echinococcus multilocularis geminin 0.0339 0.4039 0.4039
Entamoeba histolytica hypothetical protein 0.0037 0.0326 0.9622
Schistosoma mansoni hypothetical protein 0.0339 0.4039 0.4342
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0373 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0074 0.0079
Entamoeba histolytica hypothetical protein 0.0037 0.0326 0.9622
Loa Loa (eye worm) hypothetical protein 0.0014 0.0052 0.0056
Schistosoma mansoni smad1 5 8 and 0.0016 0.0074 0.0079
Loa Loa (eye worm) carboxylesterase 0.013 0.147 0.158
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0303 0.0325
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.1521 0.1521
Echinococcus multilocularis replication factor c subunit 1 0.001 0.00000034704 0.00000034704
Brugia malayi hypothetical protein 0.0302 0.3589 0.3858
Schistosoma mansoni smad 0.0016 0.0074 0.0079
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0077 0.2073
Loa Loa (eye worm) hypothetical protein 0.0146 0.1666 0.1791
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0177 0.2059 0.2213
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0339 0.9086
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0132 0.0397
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0339 0.0364
Echinococcus multilocularis muscleblind protein 1 0.0146 0.1666 0.1666
Onchocerca volvulus 0.0302 0.3589 1
Schistosoma mansoni ap endonuclease 0.0038 0.0339 0.0364
Trypanosoma brucei DNA polymerase eta, putative 0.0014 0.0052 0.1392
Loa Loa (eye worm) carboxylesterase 0.0767 0.9303 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.0339 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Entamoeba histolytica hypothetical protein 0.0037 0.0326 0.9622
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0339 0.143
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.0339 0.1647
Schistosoma mansoni smad1 5 8 and 0.0016 0.0074 0.0079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.1521 0.1521
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Echinococcus multilocularis smad 0.0016 0.0074 0.0074
Brugia malayi Muscleblind-like protein 0.0146 0.1666 0.1791
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0339 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0074 0.008
Toxoplasma gondii aldehyde dehydrogenase 0.0177 0.2059 1
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.008
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0373 1
Echinococcus granulosus BC026374 protein S09 family 0.013 0.147 0.158
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.013 0.147 0.147
Echinococcus multilocularis BC026374 protein (S09 family) 0.013 0.147 0.147
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.013 0.147 0.158
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Schistosoma mansoni DNA polymerase eta 0.0014 0.0052 0.0056
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0339 0.9086
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.0339 0.143
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0326 0.0351
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.0293 0.7864
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0339 0.0339
Echinococcus multilocularis GPCR, family 2 0.0016 0.0074 0.0074
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0077 0.2073
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0303 0.0325
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0339 0.2307
Toxoplasma gondii exonuclease III APE 0.0038 0.0339 0.1647
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0339 0.0364
Schistosoma mansoni aldehyde dehydrogenase 0.0177 0.2059 0.2213
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.013 0.147 0.7063
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Onchocerca volvulus 0.013 0.147 0.4095
Onchocerca volvulus 0.013 0.147 0.4095
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0339 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.00000034704 0.0000023613
Brugia malayi Carboxylesterase family protein 0.013 0.147 0.158
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0014 0.0052 0.0052
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0373 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0074 0.008
Echinococcus granulosus acetylcholinesterase 0.0767 0.9303 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0014 0.0052 0.1532
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0177 0.2059 0.2059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.1521 0.1635
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0339 0.0364
Loa Loa (eye worm) hypothetical protein 0.0302 0.3589 0.3858
Loa Loa (eye worm) hypothetical protein 0.0767 0.9303 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1666 0.1791
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0339 1
Brugia malayi Carboxylesterase family protein 0.0767 0.9303 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0074 0.0074
Echinococcus granulosus neuroligin 0.013 0.147 0.158
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0074 0.008
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0132 0.3528
Brugia malayi Smad1 0.0016 0.0074 0.0079
Onchocerca volvulus 0.013 0.147 0.4095
Schistosoma mansoni gliotactin 0.013 0.147 0.158
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Brugia malayi MH1 domain containing protein 0.0016 0.0074 0.0079
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.008
Echinococcus granulosus geminin 0.0339 0.4039 0.4342
Loa Loa (eye worm) hypothetical protein 0.0016 0.0074 0.008
Brugia malayi MH1 domain containing protein 0.0016 0.0074 0.0079
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.1521 0.1635
Loa Loa (eye worm) Smad1 0.0016 0.0074 0.0079
Echinococcus multilocularis neuroligin 0.013 0.147 0.147
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0014 0.0052 0.0056
Echinococcus granulosus replication factor c subunit 1 0.001 0.00000034704 0.00000037305
Mycobacterium tuberculosis Carboxylesterase LipT 0.013 0.147 0.7063
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0074 0.0079
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0326 0.0326
Echinococcus granulosus acetylcholinesterase 0.0767 0.9303 1
Onchocerca volvulus 0.013 0.147 0.4095
Loa Loa (eye worm) hypothetical protein 0.013 0.147 0.158
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.008
Schistosoma mansoni hypothetical protein 0.0339 0.4039 0.4342
Brugia malayi polk-prov protein 0.0031 0.0253 0.0272
Echinococcus multilocularis acetylcholinesterase 0.0767 0.9303 0.9303
Schistosoma mansoni aldehyde dehydrogenase 0.0177 0.2059 0.2213
Mycobacterium ulcerans carboxylesterase, LipT 0.013 0.147 0.7138
Brugia malayi MH2 domain containing protein 0.0016 0.0074 0.0079
Echinococcus granulosus Smad4 0.0016 0.0074 0.0079
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0373 0.1812
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0074 0.008
Mycobacterium ulcerans aldehyde dehydrogenase 0.0177 0.2059 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0074 0.0079
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.2764 0.2971
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0177 0.2059 1
Echinococcus granulosus GPCR family 2 0.0016 0.0074 0.008
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.008
Loa Loa (eye worm) hypothetical protein 0.0031 0.0253 0.0272
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0074 0.0074
Echinococcus multilocularis Smad4 0.0016 0.0074 0.0074
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0499 0.0537
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0373 1
Trichomonas vaginalis DNA polymerase eta, putative 0.004 0.0373 0.2539

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12 uM Antifungal activity against Candida albicans ATCC 10231 after 18 to 20 hrs by microbroth dilution method ChEMBL. 21319749
MIC (functional) = 12 uM Antifungal activity against Saccharomyces cerevisiae after 18 to 20 hrs by microbroth dilution method ChEMBL. 21319749
MIC (functional) > 48 uM Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 20 hrs by microbroth dilution method ChEMBL. 21319749
MIC (functional) > 48 uM Antibacterial activity against Escherichia coli D21 after 18 to 20 hrs by microbroth dilution method ChEMBL. 21319749

Phenotypes

Whole-cell/tissue/organism interactions

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

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

Annotated phenotypes:

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

External resources for this compound

Bibliographic References

No literature references available for this target.

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