Detailed information for compound 1513571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 808.834 | Formula: C38H48N8O12
  • H donors: 6 H acceptors: 10 LogP: 3.56 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1cc(CNc2nc(NCC(OC(=O)CCC(=O)O)C)nc3c2nc(NCC(OC(=O)CCC(=O)O)C)nc3NCc2ccc(c(c2)OC)OC)ccc1OC
  • InChi: 1S/C38H48N8O12/c1-21(57-31(51)13-11-29(47)48)17-41-37-43-33-34(35(45-37)39-19-23-7-9-25(53-3)27(15-23)55-5)44-38(42-18-22(2)58-32(52)14-12-30(49)50)46-36(33)40-20-24-8-10-26(54-4)28(16-24)56-6/h7-10,15-16,21-22H,11-14,17-20H2,1-6H3,(H,47,48)(H,49,50)(H2,39,41,43,45)(H2,40,42,44,46)
  • InChiKey: YZTTWYCIVAHJGQ-UHFFFAOYSA-N  

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
Trichomonas vaginalis tubulin epsilon chain, putative 0.0236 0.4725 0.551
Loa Loa (eye worm) BEN-1 protein 0.0364 0.8075 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0133 0.2052 0.1927
Schistosoma mansoni biotin-protein ligase 0.0186 0.3425 0.3767
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Loa Loa (eye worm) biotin protein ligase 1 0.0205 0.3921 0.4856
Schistosoma mansoni biotin-protein ligase 0.0205 0.3921 0.4433
Brugia malayi alpha-tubulin 0.0236 0.4725 0.551
Echinococcus granulosus tubulin alpha chain 0.0236 0.4725 0.551
Giardia lamblia Alpha-tubulin 0.0236 0.4725 0.551
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0186 0.3419 0.3157
Echinococcus multilocularis biotin protein ligase 0.0205 0.3921 0.4433
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Echinococcus multilocularis Tubulin beta 2C chain 0.0364 0.8075 1
Plasmodium falciparum tubulin beta chain 0.0364 0.8075 1
Trypanosoma brucei beta tubulin 0.0364 0.8075 1
Trypanosoma brucei epsilon tubulin 0.0181 0.3287 0.3583
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0236 0.4725 0.551
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Leishmania major beta tubulin 0.0364 0.8075 1
Echinococcus multilocularis tubulin alpha 0.0181 0.3287 0.3583
Schistosoma mansoni tubulin subunit alpha 0.0236 0.4725 0.551
Leishmania major epsilon tubulin, putative 0.0181 0.3287 0.3583
Trypanosoma brucei alpha tubulin 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0157 0.2674 0.2761
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0186 0.3419 0.9982
Echinococcus multilocularis tubulin subunit beta 0.0364 0.8075 1
Trichomonas vaginalis tubulin beta chain, putative 0.0236 0.4725 0.551
Echinococcus granulosus tubulin subunit TubB 0.0236 0.4725 0.551
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0364 0.8075 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0364 0.8075 1
Brugia malayi Tubulin alpha-2 chain 0.0236 0.4725 0.551
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0157 0.2674 0.3311
Echinococcus multilocularis N terminal of biotin protein ligase 0.0186 0.3425 0.3767
Trypanosoma brucei beta tubulin 0.0364 0.8075 1
Echinococcus granulosus tubulin alpha chain 0.0236 0.4725 0.551
Loa Loa (eye worm) tubulin alpha 2 0.0157 0.2674 0.3311
Echinococcus multilocularis tubulin alpha chain 0.0236 0.4725 0.551
Brugia malayi Tubulin alpha-2 chain 0.0236 0.4725 0.551
Brugia malayi Tubulin alpha chain 0.0236 0.4725 0.551
Echinococcus granulosus tubulin subunit beta 0.0364 0.8075 1
Schistosoma mansoni alpha tubulin 0.0236 0.4725 0.551
Echinococcus granulosus tubulin alpha 1C chain 0.0236 0.4725 0.551
Echinococcus multilocularis tubulin alpha 3 chain 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin alpha chain, putative 0.0364 0.8075 1
Plasmodium vivax tubulin alpha chain, putative 0.0236 0.4725 0.551
Mycobacterium leprae POSSIBLE BIFUNCTIONAL PROTEIN BirA: BIOTIN OPERON REPRESSOR + BIOTIN--[ACETYL-COA-CARBOXYLASE] SYNTHETASE (BIOTIN--PROTEIN LIGAS 0.0186 0.3425 1
Plasmodium falciparum tubulin epsilon chain, putative 0.0181 0.3287 0.3583
Trichomonas vaginalis tubulin beta chain, putative 0.0364 0.8075 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0236 0.4725 0.551
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Echinococcus granulosus 5'partial|biotin protein ligase 0.0186 0.3425 0.3767
Schistosoma mansoni tubulin subunit beta 0.0364 0.8075 1
Echinococcus granulosus peroxisome assembly protein 26 0.0236 0.4725 0.551
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Entamoeba histolytica biotin--acetyl-CoA-carboxylase ligase, putative 0.0205 0.3921 0.1325
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Echinococcus multilocularis Tubulin alpha 1 chain 0.0236 0.4725 0.551
Chlamydia trachomatis hypothetical protein 0.0186 0.3425 0.0103
Loa Loa (eye worm) tubulin alpha-2 chain 0.0236 0.4725 0.5851
Brugia malayi biotin--acetyl-CoA-carboxylase ligase family protein 0.0205 0.3921 0.4433
Echinococcus granulosus tubulin gamma 1 chain 0.0181 0.3287 0.3583
Echinococcus granulosus N terminal of biotin protein ligase 0.0186 0.3425 0.3767
Trichomonas vaginalis tubulin alpha chain, putative 0.0181 0.3287 0.3583
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Echinococcus multilocularis tubulin alpha 1C chain 0.0236 0.4725 0.551
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0194 0.363 0.4495
Trichomonas vaginalis tubulin beta chain, putative 0.0236 0.4725 0.551
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0186 0.3419 0.3761
Entamoeba histolytica tubulin family protein 0.0364 0.8075 1
Trypanosoma cruzi Biotin--acetyl-CoA-carboxylase ligase, putative 0.0205 0.3921 0.4433
Echinococcus multilocularis tubulin epsilon chain 0.0181 0.3287 0.3583
Trichomonas vaginalis tubulin epsilon chain, putative 0.0364 0.8075 1
Entamoeba histolytica tubulin alpha-1 chain 0.0236 0.4725 0.3004
Loa Loa (eye worm) hypothetical protein 0.0236 0.4725 0.5851
Trichomonas vaginalis tubulin gamma chain, putative 0.0181 0.3287 0.3583
Plasmodium vivax tubulin alpha chain, putative 0.0236 0.4725 0.551
Loa Loa (eye worm) hypothetical protein 0.0133 0.2052 0.2541
Echinococcus granulosus Tubulin beta 2C chain 0.0364 0.8075 1
Toxoplasma gondii beta tubulin 0.0364 0.8075 1
Toxoplasma gondii beta-1 tubulin, putative 0.0364 0.8075 1
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Trypanosoma brucei tubulin gamma chain 0.0181 0.3287 0.3583
Echinococcus multilocularis tubulin beta 1 chain 0.0364 0.8075 1
Loa Loa (eye worm) tubulin alpha 2 0.0157 0.2674 0.3311
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Echinococcus multilocularis hypothetical protein 0.0236 0.4725 0.551
Leishmania major beta tubulin 0.0364 0.8075 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0364 0.8075 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0194 0.363 0.4043
Loa Loa (eye worm) tubulin beta-2A chain 0.0364 0.8075 1
Schistosoma mansoni tubulin subunit beta 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Loa Loa (eye worm) alpha-tubulin 0.0236 0.4725 0.5851
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Plasmodium falciparum tubulin gamma chain 0.0181 0.3287 0.3583
Trypanosoma brucei alpha tubulin 0.0236 0.4725 0.551
Echinococcus multilocularis Tubulin alpha 1 chain 0.0236 0.4725 0.551
Plasmodium falciparum alpha tubulin 1 0.0236 0.4725 0.551
Leishmania major beta tubulin 0.0364 0.8075 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0364 0.8075 1
Echinococcus granulosus tubulin alpha 1C chain 0.0236 0.4725 0.551
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0161 0.278 0.2309
Trypanosoma cruzi alpha tubulin, putative 0.0236 0.4725 0.551
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Echinococcus granulosus tubulin beta 4A class IVa 0.0364 0.8075 1
Trichomonas vaginalis tubulin beta chain, putative 0.0236 0.4725 0.551
Plasmodium vivax tubulin gamma chain, putative 0.0181 0.3287 0.3583
Echinococcus granulosus tubulin alpha chain 0.0236 0.4725 0.551
Plasmodium vivax biotin--[acetyl-CoA-carboxylase] synthetase, putative 0.0205 0.3921 0.4433
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Trichomonas vaginalis tubulin beta chain, putative 0.0236 0.4725 0.551
Giardia lamblia Gamma tubulin 0.0181 0.3287 0.3583
Echinococcus granulosus Tubulin alpha 1 chain 0.0236 0.4725 0.551
Mycobacterium tuberculosis Possible bifunctional protein BirA: biotin operon repressor + biotin--[acetyl-CoA-carboxylase] synthetase (biotin--protein ligas 0.0186 0.3425 0.2995
Trypanosoma brucei alpha tubulin, putative 0.0102 0.1235 0.0833
Echinococcus granulosus beta tubulin 0.0364 0.8075 1
Loa Loa (eye worm) alpha-tubulin 0.0236 0.4725 0.5851
Echinococcus granulosus Tubulin alpha 1 chain 0.0236 0.4725 0.551
Brugia malayi Protein kinase domain containing protein 0.0194 0.363 0.4043
Leishmania major beta tubulin 0.0364 0.8075 1
Brugia malayi tubulin alpha-2 chain 0.0236 0.4725 0.551
Toxoplasma gondii alpha-tubulin I, putative 0.0236 0.4725 0.551
Trypanosoma brucei alpha tubulin 0.0236 0.4725 0.551
Echinococcus multilocularis tubulin alpha chain 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin alpha chain, putative 0.0102 0.1235 0.0833
Brugia malayi Tubulin beta chain 0.0102 0.1235 0.0833
Echinococcus multilocularis tubulin subunit TubB 0.0236 0.4725 0.551
Echinococcus multilocularis tubulin alpha 3 chain 0.0236 0.4725 0.551
Brugia malayi tubulin alpha chain - mouse 0.0236 0.4725 0.551
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin alpha chain, putative 0.0102 0.1235 0.0833
Trypanosoma cruzi epsilon tubulin, putative 0.0181 0.3287 0.3583
Echinococcus multilocularis peroxisome assembly protein 26 0.0236 0.4725 0.551
Brugia malayi beta-tubulin, identical 0.0364 0.8075 1
Schistosoma mansoni tubulin subunit beta 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Loa Loa (eye worm) beta-tubulin 0.0364 0.8075 1
Schistosoma mansoni tubulin subunit beta 0.0364 0.8075 1
Trypanosoma brucei beta tubulin 0.0364 0.8075 1
Echinococcus granulosus tubulin alpha chain 0.0236 0.4725 0.551
Trypanosoma brucei beta tubulin 0.0364 0.8075 1
Wolbachia endosymbiont of Brugia malayi biotin-(acetyl-CoA carboxylase) ligase 0.0205 0.3921 1
Schistosoma mansoni alpha tubulin 0.0236 0.4725 0.551
Schistosoma mansoni tubulin subunit beta 0.0364 0.8075 1
Echinococcus granulosus Tubulin beta 2C chain 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0236 0.4725 0.551
Chlamydia trachomatis biotin synthetase 0.0205 0.3921 1
Trypanosoma brucei alpha tubulin 0.0236 0.4725 0.551
Loa Loa (eye worm) hypothetical protein 0.0186 0.3425 0.4241
Brugia malayi Tubulin gamma chain 0.0181 0.3287 0.3583
Onchocerca volvulus 0.0102 0.1235 0.5
Echinococcus granulosus tubulin alpha 3 chain 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin, putative 0.0364 0.8075 1
Loa Loa (eye worm) tubulin alpha chain 0.0236 0.4725 0.5851
Echinococcus multilocularis tubulin alpha chain 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin, putative 0.0102 0.1235 0.0833
Echinococcus granulosus tubulin alpha chain 0.0236 0.4725 0.551
Echinococcus multilocularis Tubulin beta 2C chain 0.0364 0.8075 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0364 0.8075 1
Echinococcus granulosus Tubulin beta 2C chain 0.0364 0.8075 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0133 0.2052 0.2541
Echinococcus multilocularis beta tubulin 0.0364 0.8075 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0102 0.1235 0.0833
Echinococcus multilocularis Tubulin alpha 1 chain 0.0236 0.4725 0.551
Trypanosoma brucei epsilon tubulin 0.0181 0.3287 0.3583
Echinococcus granulosus alpha tubulin 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin, putative 0.0102 0.1235 0.0833
Loa Loa (eye worm) hypothetical protein 0.0157 0.2674 0.3311
Giardia lamblia Hypothetical protein 0.0205 0.3921 0.4433
Schistosoma mansoni tubulin subunit alpha 0.0236 0.4725 0.551
Plasmodium falciparum alpha tubulin 2 0.0236 0.4725 0.551
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Trichomonas vaginalis tubulin epsilon chain, putative 0.0364 0.8075 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.3425 0.4241
Plasmodium falciparum biotin protein ligase, putative 0.0205 0.3921 0.4433
Echinococcus granulosus tubulin epsilon chain 0.0181 0.3287 0.3583
Plasmodium vivax tubulin beta chain, putative 0.0364 0.8075 1
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Echinococcus granulosus tubulin alpha 0.0181 0.3287 0.3583
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Schistosoma mansoni tubulin subunit alpha 0.0236 0.4725 0.551
Trypanosoma cruzi tubulin gamma chain 0.0181 0.3287 0.3583
Schistosoma mansoni alpha tubulin 0.0236 0.4725 0.551
Toxoplasma gondii alpha tubulin TUBA1 0.0236 0.4725 0.551
Plasmodium falciparum biotin--acetyl-CoA-carboxylase, putative 0.0205 0.3921 0.4433
Leishmania major beta tubulin 0.0364 0.8075 1
Trichomonas vaginalis tubulin beta chain, putative 0.0102 0.1235 0.0833
Schistosoma mansoni tubulin subunit gamma 0.0181 0.3287 0.3583
Echinococcus granulosus tubulin beta 1 chain 0.0364 0.8075 1
Echinococcus multilocularis beta tubulin 0.0364 0.8075 1
Trypanosoma brucei Biotin--acetyl-CoA-carboxylase ligase, putative 0.0205 0.3921 0.4433
Trichomonas vaginalis tubulin beta chain, putative 0.0236 0.4725 0.551
Echinococcus granulosus tubulin alpha 3 chain 0.0236 0.4725 0.551
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Echinococcus multilocularis biotin protein ligase 0.0205 0.3921 0.4433
Loa Loa (eye worm) tubulin beta chain 0.0078 0.0613 0.0759
Leishmania major gamma-tubulin 0.0181 0.3287 0.3583
Giardia lamblia Beta tubulin 0.0364 0.8075 1
Echinococcus multilocularis tubulin alpha chain 0.0236 0.4725 0.551
Echinococcus multilocularis tubulin gamma 1 chain 0.0181 0.3287 0.3583
Trypanosoma cruzi beta tubulin, putative 0.0364 0.8075 1
Entamoeba histolytica tubulin family protein 0.0364 0.8075 1
Echinococcus granulosus Tubulin beta 2C chain 0.0364 0.8075 1
Leishmania major biotin/lipoate protein ligase-like protein 0.0205 0.3921 0.4433
Echinococcus granulosus Tubulin beta 2C chain 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Leishmania major alpha tubulin 0.0236 0.4725 0.551
Schistosoma mansoni tubulin subunit epsilon 0.0181 0.3287 0.3583
Trichomonas vaginalis tubulin alpha chain, putative 0.0102 0.1235 0.0833
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0181 0.3287 0.3583
Trypanosoma brucei epsilon tubulin 0.0181 0.3287 0.3583
Giardia lamblia Beta tubulin 0.0364 0.8075 1
Trichomonas vaginalis tubulin beta chain, putative 0.0236 0.4725 0.551
Echinococcus granulosus Tubulin alpha 1 chain 0.0236 0.4725 0.551
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Echinococcus granulosus protoporphyrinogen oxidase 0.0161 0.278 0.2904
Trypanosoma brucei beta tubulin 0.0181 0.3287 0.3583
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0195 0.3664 0.4089
Echinococcus multilocularis protoporphyrinogen oxidase 0.0186 0.3419 0.3761
Mycobacterium ulcerans bifunctional protein BirA 0.0418 0.9503 1
Toxoplasma gondii beta-tubulin, putative 0.0364 0.8075 1
Trypanosoma cruzi epsilon tubulin, putative 0.0181 0.3287 0.3583
Brugia malayi Tubulin beta-1 chain 0.0364 0.8075 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0364 0.8075 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0364 0.8075 1
Plasmodium vivax tubulin epsilon chain, putative 0.0181 0.3287 0.3583
Entamoeba histolytica tubulin alpha chain, putative 0.0236 0.4725 0.3004
Echinococcus granulosus beta tubulin 0.0364 0.8075 1
Leishmania major beta tubulin 0.0364 0.8075 1
Echinococcus multilocularis tubulin alpha chain 0.0236 0.4725 0.551
Schistosoma mansoni tubulin subunit beta 0.0364 0.8075 1
Loa Loa (eye worm) tubulin beta chain 0.0364 0.8075 1
Giardia lamblia Alpha-tubulin 0.0236 0.4725 0.551
Trichomonas vaginalis tubulin gamma chain, putative 0.0181 0.3287 0.3583
Giardia lamblia Beta tubulin 0.0364 0.8075 1
Loa Loa (eye worm) BEN-1 protein 0.0364 0.8075 1
Trypanosoma cruzi Biotin--acetyl-CoA-carboxylase ligase, putative 0.0205 0.3921 0.4433
Loa Loa (eye worm) tubulin gamma chain 0.0181 0.3287 0.407
Entamoeba histolytica hypothetical protein, conserved 0.0186 0.3425 0.0288
Loa Loa (eye worm) tubulin alpha chain 0.0236 0.4725 0.5851

Activities

No activities found for this compound.

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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