TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 654.759 | Formula: C35H42N8O5
H donors: 4 H acceptors: 6 LogP: 2.78 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H]1OC([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCc1cn(c2c1cccc2)Cc1cc(C)ccc1C)NCCN1CCOCC1
InChi: 1S/C35H42N8O5/c1-22-7-8-23(2)25(17-22)19-42-18-24(26-5-3-4-6-27(26)42)9-10-36-32-28-33(39-20-38-32)43(21-40-28)35-30(45)29(44)31(48-35)34(46)37-11-12-41-13-15-47-16-14-41/h3-8,17-18,20-21,29-31,35,44-45H,9-16,19H2,1-2H3,(H,37,46)(H,36,38,39)/t29-,30+,31-,35?/m0/s1
InChiKey: KOLFVPKBVMXAHE-RZWYSUJCSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	alpha tubulin	0.0045	0	0.5
Plasmodium falciparum	alpha tubulin 2	0.0045	0	0.5
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0045	0	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0045	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Mycobacterium tuberculosis	Possible nitrate/nitrite response transcriptional regulatory protein NarL	0.086	1	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0045	0	0.5
Brugia malayi	tubulin alpha-2 chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0045	0	0.5
Echinococcus multilocularis	beta tubulin	0.0045	0	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0045	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0	0.5
Giardia lamblia	Alpha-tubulin	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha chain	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit gamma	0.0045	0	0.5
Plasmodium falciparum	tubulin beta chain	0.0045	0	0.5
Brugia malayi	Tubulin beta-1 chain	0.0045	0	0.5
Giardia lamblia	Gamma tubulin	0.0045	0	0.5
Loa Loa (eye worm)	beta-tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Trypanosoma cruzi	tubulin gamma chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Entamoeba histolytica	tubulin alpha chain, putative	0.0045	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0045	0	0.5
Giardia lamblia	Beta tubulin	0.0045	0	0.5
Echinococcus granulosus	alpha tubulin	0.0045	0	0.5
Mycobacterium tuberculosis	Probable transcriptional regulatory protein	0.086	1	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha chain	0.0045	0	0.5
Schistosoma mansoni	alpha tubulin	0.0045	0	0.5
Trypanosoma brucei	beta tubulin	0.0045	0	0.5
Entamoeba histolytica	tubulin family protein	0.0045	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Trypanosoma brucei	beta tubulin	0.0045	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.086	1	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0045	0	0.5
Echinococcus multilocularis	beta tubulin	0.0045	0	0.5
Echinococcus multilocularis	tubulin gamma 1 chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0	0.5
Trypanosoma brucei	epsilon tubulin	0.0045	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0045	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0045	0	0.5
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0045	0	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0045	0	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0045	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0	0.5
Trypanosoma brucei	beta tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Leishmania major	epsilon tubulin, putative	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha chain	0.0045	0	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0045	0	0.5
Leishmania major	gamma-tubulin	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0	0.5
Entamoeba histolytica	tubulin family protein	0.0045	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0	0.5
Echinococcus granulosus	Tubulin alpha 1 chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Mycobacterium tuberculosis	Possible two component transcriptional regulatory protein (probably LuxR-family)	0.086	1	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0045	0	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Brugia malayi	tubulin alpha chain - mouse	0.0045	0	0.5
Echinococcus multilocularis	hypothetical protein	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin epsilon chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha 3 chain	0.0045	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0045	0	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0045	0	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0045	0	0.5
Mycobacterium ulcerans	two component transcriptional regulatory protein DevR	0.086	1	0.5
Echinococcus granulosus	Tubulin alpha 1 chain	0.0045	0	0.5
Mycobacterium ulcerans	nitrate/nitrite response regulator protein NarL	0.086	1	0.5
Echinococcus granulosus	tubulin subunit beta	0.0045	0	0.5
Brugia malayi	Tubulin gamma chain	0.0045	0	0.5
Giardia lamblia	Alpha-tubulin	0.0045	0	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0045	0	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0045	0	0.5
Echinococcus granulosus	tubulin subunit TubB	0.0045	0	0.5
Trypanosoma brucei	epsilon tubulin	0.0045	0	0.5
Mycobacterium ulcerans	two component transcriptional regulator	0.086	1	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0045	0	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0045	0	0.5
Plasmodium vivax	tubulin epsilon chain, putative	0.0045	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha 1C chain	0.0045	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0045	0	0.5
Toxoplasma gondii	alpha-tubulin I, putative	0.0045	0	0.5
Echinococcus granulosus	tubulin gamma 1 chain	0.0045	0	0.5
Echinococcus granulosus	tubulin epsilon chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Mycobacterium ulcerans	putative regulatory protein	0.086	1	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0045	0	0.5
Echinococcus granulosus	beta tubulin	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Trypanosoma brucei	alpha tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Trypanosoma brucei	alpha tubulin	0.0045	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0045	0	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0045	0	0.5
Echinococcus multilocularis	peroxisome assembly protein 26	0.0045	0	0.5
Echinococcus multilocularis	tubulin subunit TubB	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0	0.5
Echinococcus multilocularis	tubulin subunit beta	0.0045	0	0.5
Giardia lamblia	Beta tubulin	0.0045	0	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0045	0	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0045	0	0.5
Trypanosoma brucei	beta tubulin	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit epsilon	0.0045	0	0.5
Mycobacterium tuberculosis	Possible transcriptional regulatory protein	0.086	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Toxoplasma gondii	alpha tubulin TUBA1	0.0045	0	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0	0.5
Toxoplasma gondii	beta tubulin	0.0045	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0045	0	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0	0.5
Echinococcus granulosus	peroxisome assembly protein 26	0.0045	0	0.5
Entamoeba histolytica	tubulin alpha-1 chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Plasmodium vivax	tubulin gamma chain, putative	0.0045	0	0.5
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (LuxR-family)	0.086	1	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha 1C chain	0.0045	0	0.5
Brugia malayi	Tubulin alpha chain	0.0045	0	0.5
Plasmodium falciparum	tubulin gamma chain	0.0045	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Trypanosoma brucei	beta tubulin	0.0045	0	0.5
Trypanosoma brucei	epsilon tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0045	0	0.5
Entamoeba histolytica	tubulin gamma chain	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Echinococcus granulosus	Tubulin alpha 1 chain	0.0045	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (probably LuxR/UhpA-family)	0.086	1	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0045	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0045	0	0.5
Brugia malayi	beta-tubulin, identical	0.0045	0	0.5
Trypanosoma brucei	alpha tubulin	0.0045	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0	0.5
Giardia lamblia	Beta tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Trypanosoma brucei	tubulin gamma chain	0.0045	0	0.5
Echinococcus granulosus	beta tubulin	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0045	0	0.5
Leishmania major	beta tubulin	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha	0.0045	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin alpha 3 chain	0.0045	0	0.5
Plasmodium falciparum	alpha tubulin 1	0.0045	0	0.5
Trypanosoma brucei	alpha tubulin	0.0045	0	0.5
Plasmodium falciparum	tubulin epsilon chain, putative	0.0045	0	0.5
Trypanosoma cruzi	alpha tubulin, putative	0.0045	0	0.5
Trichomonas vaginalis	tubulin, putative	0.0045	0	0.5
Brugia malayi	alpha-tubulin	0.0045	0	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0045	0	0.5
Loa Loa (eye worm)	tubulin gamma chain	0.0045	0	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0045	0	0.5
Schistosoma mansoni	alpha tubulin	0.0045	0	0.5
Echinococcus granulosus	tubulin alpha	0.0045	0	0.5
Leishmania major	alpha tubulin	0.0045	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Displacement (binding)	= 0 %	Percent displacement from adenosine A2 receptor at 10e-7 M in rat striatal membrane in vitro.	ChEMBL.	7996542
Displacement (binding)	= 5 %	Percent displacement from adenosine A1 receptor at 10e-5 M in rat brain membrane in vitro.	ChEMBL.	7996542
Displacement (binding)	= 5 %	Percent displacement from adenosine A1 receptor at 10e-7 M in rat brain membrane in vitro.	ChEMBL.	7996542
Displacement (binding)	= 19 %	Percent displacement from adenosine A2 receptor at 10e-5 M in rat striatal membrane in vitro.	ChEMBL.	7996542
ED50 (functional)	> 60 mg kg-1	Effective dose for phenylbenzoquinone-induced writhing in mice after peroral administration expressed as analgesic activity.	ChEMBL.	7996542

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

ChEMBL: CHEMBL608971

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 914599