TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 579.69 | Formula: C30H41N7O5
H donors: 6 H acceptors: 5 LogP: 3.16 Rotable bonds: 17
Rule of 5 violations (Lipinski): 3
SMILES: NC(=O)N/N=C/C(=O)N[C@H]([C@H](C[C@@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)Cc1ccccc1)O)Cc1ccccc1
InChi: 1S/C30H41N7O5/c1-20(2)27(37-15-9-14-32-30(37)42)28(40)34-23(16-21-10-5-3-6-11-21)18-25(38)24(17-22-12-7-4-8-13-22)35-26(39)19-33-36-29(31)41/h3-8,10-13,19-20,23-25,27,38H,9,14-18H2,1-2H3,(H,32,42)(H,34,40)(H,35,39)(H3,31,36,41)/b33-19+/t23-,24-,25-,27-/m0/s1
InChiKey: NPLZKKCYWHLGSJ-JKOOFTQLSA-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
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Schistosoma mansoni	alpha tubulin	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin epsilon chain	0.0178	0.4631	0.4631
Trichomonas vaginalis	tubulin, putative	0.0326	1	1
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0077	0.1001	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0077	0.1001	0.1001
Echinococcus multilocularis	tubulin alpha 3 chain	0.0249	0.7204	0.7204
Entamoeba histolytica	tubulin alpha chain, putative	0.0249	0.7204	0.4793
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Schistosoma mansoni	tubulin subunit alpha	0.0249	0.7204	0.7204
Leishmania major	beta tubulin	0.0326	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin alpha chain	0.0249	0.7204	0.7204
Trypanosoma brucei	epsilon tubulin	0.0178	0.4631	0.4034
Loa Loa (eye worm)	tubulin alpha 2	0.0172	0.4418	0.4418
Toxoplasma gondii	beta tubulin	0.0326	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0326	1	1
Loa Loa (eye worm)	hypothetical protein	0.0172	0.4418	0.4418
Trypanosoma brucei	beta tubulin	0.0326	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.01	0.1845	0.0939
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0326	1	1
Giardia lamblia	Alpha-tubulin	0.0249	0.7204	0.6894
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0172	0.4418	0.4418
Echinococcus multilocularis	tubulin gamma 1 chain	0.0178	0.4631	0.4631
Echinococcus multilocularis	tubulin alpha 1C chain	0.0249	0.7204	0.7204
Schistosoma mansoni	tubulin subunit epsilon	0.0178	0.4631	0.4631
Echinococcus granulosus	Tubulin beta 2C chain	0.0326	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0249	0.7204	0.6894
Echinococcus granulosus	Tubulin alpha 1 chain	0.0249	0.7204	0.7204
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0326	1	1
Echinococcus granulosus	tubulin subunit TubB	0.0249	0.7204	0.7204
Schistosoma mansoni	tubulin subunit beta	0.0326	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0178	0.4631	0.4034
Echinococcus granulosus	Tubulin beta 2C chain	0.0326	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0326	1	1
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Echinococcus granulosus	Tubulin alpha 1 chain	0.0249	0.7204	0.7204
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0326	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0249	0.7204	0.7204
Mycobacterium leprae	cell division protein FtsZ	0.0077	0.1001	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0326	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin gamma 1 chain	0.0178	0.4631	0.4631
Schistosoma mansoni	tubulin subunit beta	0.0326	1	1
Giardia lamblia	Beta tubulin	0.0326	1	1
Trypanosoma brucei	alpha tubulin, putative	0.01	0.1845	0.0939
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0249	0.7204	0.6894
Echinococcus multilocularis	beta tubulin	0.0326	1	1
Schistosoma mansoni	tubulin subunit delta	0.0077	0.1001	0.1001
Echinococcus granulosus	tubulin alpha 1C chain	0.0249	0.7204	0.7204
Trichomonas vaginalis	tubulin, putative	0.01	0.1845	0.0939
Giardia lamblia	Beta tubulin	0.0326	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.01	0.1845	0.0939
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Entamoeba histolytica	tubulin family protein	0.0326	1	1
Giardia lamblia	Alpha-tubulin	0.0249	0.7204	0.6894
Trypanosoma brucei	alpha tubulin	0.0249	0.7204	0.6894
Leishmania major	beta tubulin	0.0326	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0249	0.7204	0.6894
Loa Loa (eye worm)	BEN-1 protein	0.0326	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0249	0.7204	0.4793
Brugia malayi	Tubulin alpha-2 chain	0.0249	0.7204	0.7204
Leishmania major	beta tubulin	0.0326	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0249	0.7204	0.7204
Echinococcus multilocularis	beta tubulin	0.0326	1	1
Treponema pallidum	cell division protein FtsZ	0.0077	0.1001	0.5
Leishmania major	beta tubulin	0.0326	1	1
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0249	0.7204	0.7204
Trypanosoma brucei	tubulin gamma chain	0.0178	0.4631	0.4034
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0077	0.1001	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0178	0.4631	0.4034
Leishmania major	beta tubulin	0.0326	1	1
Brugia malayi	Tubulin alpha chain	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin delta chain	0.0077	0.1001	0.1001
Echinococcus multilocularis	Tubulin beta 2C chain	0.0326	1	1
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus granulosus	alpha tubulin	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin subunit beta	0.0326	1	1
Brugia malayi	alpha-tubulin	0.0249	0.7204	0.7204
Plasmodium vivax	tubulin gamma chain, putative	0.0178	0.4631	0.4034
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Loa Loa (eye worm)	beta-tubulin	0.0326	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0148	0.3574	0.2859
Echinococcus granulosus	tubulin alpha	0.0178	0.4631	0.4631
Echinococcus granulosus	Tubulin alpha 1 chain	0.0249	0.7204	0.7204
Toxoplasma gondii	beta-tubulin, putative	0.0326	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0178	0.4631	0.4034
Loa Loa (eye worm)	tubulin beta chain	0.0326	1	1
Plasmodium falciparum	tubulin beta chain	0.0326	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0249	0.7204	0.7204
Trypanosoma brucei	alpha tubulin	0.0249	0.7204	0.6894
Loa Loa (eye worm)	tubulin gamma chain	0.0178	0.4631	0.4631
Loa Loa (eye worm)	hypothetical protein	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin alpha chain	0.0249	0.7204	0.7204
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0249	0.7204	0.6894
Trichomonas vaginalis	tubulin gamma chain, putative	0.0178	0.4631	0.4034
Toxoplasma gondii	alpha-tubulin I, putative	0.0249	0.7204	0.6894
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Trypanosoma brucei	epsilon tubulin	0.0178	0.4631	0.4034
Trichomonas vaginalis	tubulin beta chain, putative	0.0326	1	1
Plasmodium vivax	tubulin epsilon chain, putative	0.0178	0.4631	0.4034
Schistosoma mansoni	tubulin subunit beta	0.0326	1	1
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus multilocularis	tubulin alpha	0.0178	0.4631	0.4631
Brugia malayi	Cell division protein ftsZ	0.0077	0.1001	0.1001
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0172	0.4418	0.3798
Brugia malayi	Tubulin alpha chain	0.0077	0.1001	0.1001
Echinococcus multilocularis	tubulin alpha chain	0.0249	0.7204	0.7204
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0326	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0326	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.01	0.1845	0.0939
Brugia malayi	Tubulin beta chain	0.01	0.1845	0.1845
Trichomonas vaginalis	tubulin beta chain, putative	0.0249	0.7204	0.6894
Trypanosoma cruzi	tubulin gamma chain	0.0178	0.4631	0.4034
Leishmania major	beta tubulin	0.0326	1	1
Leishmania major	beta tubulin	0.0326	1	1
Brugia malayi	tubulin alpha-2 chain	0.0249	0.7204	0.7204
Brugia malayi	Tubulin beta chain	0.0077	0.1001	0.1001
Echinococcus multilocularis	Tubulin beta 2C chain	0.0326	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0326	1	1
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0148	0.3574	0.3574
Schistosoma mansoni	tubulin subunit gamma	0.0178	0.4631	0.4631
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Trypanosoma brucei	beta tubulin	0.0326	1	1
Schistosoma mansoni	hypothetical protein	0.0183	0.4829	0.4829
Plasmodium falciparum	tubulin gamma chain	0.0178	0.4631	0.4034
Brugia malayi	Tubulin alpha-2 chain	0.0249	0.7204	0.7204
Echinococcus multilocularis	tubulin alpha 1C chain	0.0249	0.7204	0.7204
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Plasmodium falciparum	alpha tubulin 2	0.0249	0.7204	0.6894
Echinococcus multilocularis	tubulin beta 1 chain	0.0326	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0249	0.7204	0.7204
Trichomonas vaginalis	tubulin beta chain, putative	0.0249	0.7204	0.6894
Echinococcus granulosus	geminin	0.0183	0.4829	0.4829
Echinococcus multilocularis	tubulin epsilon chain	0.0178	0.4631	0.4631
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Brugia malayi	Tubulin gamma chain	0.0178	0.4631	0.4631
Echinococcus granulosus	tubulin beta 4A class IVa	0.0326	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0249	0.7204	0.6894
Trichomonas vaginalis	tubulin, putative	0.01	0.1845	0.0939
Schistosoma mansoni	tubulin subunit beta	0.0326	1	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0178	0.4631	0.4034
Leishmania major	epsilon tubulin, putative	0.0178	0.4631	0.4034
Echinococcus multilocularis	peroxisome assembly protein 26	0.0249	0.7204	0.7204
Echinococcus granulosus	Tubulin beta 2C chain	0.0326	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0249	0.7204	0.7204
Trypanosoma brucei	beta tubulin	0.0326	1	1
Leishmania major	beta tubulin	0.0326	1	1
Giardia lamblia	Beta tubulin	0.0326	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0249	0.7204	0.6894
Leishmania major	gamma-tubulin	0.0178	0.4631	0.4034
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.01	0.1845	0.0939
Loa Loa (eye worm)	tubulin beta-2A chain	0.0326	1	1
Giardia lamblia	Gamma tubulin	0.0178	0.4631	0.4034
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus granulosus	beta tubulin	0.0326	1	1
Schistosoma mansoni	tubulin subunit beta	0.0326	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0249	0.7204	0.7204
Echinococcus multilocularis	geminin	0.0183	0.4829	0.4829
Echinococcus multilocularis	hypothetical protein	0.0249	0.7204	0.7204
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0249	0.7204	0.7204
Schistosoma mansoni	tubulin subunit beta	0.0077	0.1001	0.1001
Loa Loa (eye worm)	tubulin alpha 2	0.0172	0.4418	0.4418
Echinococcus granulosus	tubulin alpha chain	0.0249	0.7204	0.7204
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0249	0.7204	0.7204
Brugia malayi	tubulin alpha chain - mouse	0.0249	0.7204	0.7204
Trichomonas vaginalis	tubulin beta chain, putative	0.0249	0.7204	0.6894
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0326	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0326	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0249	0.7204	0.7204
Loa Loa (eye worm)	tubulin beta-4 chain	0.0326	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0249	0.7204	0.6894
Entamoeba histolytica	tubulin family protein	0.0326	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0249	0.7204	0.7204
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3574	0.3574
Echinococcus granulosus	tubulin alpha chain	0.0249	0.7204	0.7204
Brugia malayi	beta-tubulin, identical	0.0326	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0249	0.7204	0.7204
Plasmodium vivax	tubulin beta chain, putative	0.0326	1	1
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Trypanosoma brucei	epsilon tubulin	0.0178	0.4631	0.4034
Echinococcus granulosus	beta tubulin	0.0326	1	1
Onchocerca volvulus		0.01	0.1845	0.5
Loa Loa (eye worm)	tubulin alpha 2	0.0071	0.0788	0.0788
Trichomonas vaginalis	tubulin beta chain, putative	0.0249	0.7204	0.6894
Mycobacterium ulcerans	cell division protein FtsZ	0.0077	0.1001	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0326	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0249	0.7204	0.7204
Trichomonas vaginalis	tubulin alpha chain, putative	0.0178	0.4631	0.4034
Trypanosoma brucei	alpha tubulin	0.0249	0.7204	0.6894
Trichomonas vaginalis	tubulin alpha chain, putative	0.01	0.1845	0.0939
Toxoplasma gondii	alpha tubulin TUBA1	0.0249	0.7204	0.6894
Leishmania major	beta tubulin	0.0326	1	1
Schistosoma mansoni	tubulin subunit beta	0.0326	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0326	1	1
Trypanosoma brucei	alpha tubulin	0.0249	0.7204	0.6894
Echinococcus multilocularis	Tubulin beta 2C chain	0.0326	1	1
Trypanosoma brucei	beta tubulin	0.0178	0.4631	0.4034
Schistosoma mansoni	tubulin subunit alpha	0.0077	0.1001	0.1001
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0326	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0249	0.7204	0.7204
Schistosoma mansoni	alpha tubulin	0.0249	0.7204	0.7204
Plasmodium falciparum	alpha tubulin 1	0.0249	0.7204	0.6894
Echinococcus granulosus	Tubulin beta 2C chain	0.0326	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0178	0.4631	0.4034
Schistosoma mansoni	hypothetical protein	0.0183	0.4829	0.4829
Echinococcus granulosus	tubulin alpha chain	0.0249	0.7204	0.7204
Schistosoma mansoni	alpha tubulin	0.0249	0.7204	0.7204
Echinococcus multilocularis	tubulin alpha 3 chain	0.0249	0.7204	0.7204
Trypanosoma brucei	beta tubulin	0.0326	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0249	0.7204	0.7204
Echinococcus multilocularis	tubulin delta chain	0.0077	0.1001	0.1001
Plasmodium vivax	tubulin alpha chain, putative	0.0249	0.7204	0.6894
Leishmania major	alpha tubulin	0.0249	0.7204	0.6894
Leishmania major	beta tubulin	0.0326	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0249	0.7204	0.7204
Echinococcus granulosus	tubulin alpha 3 chain	0.0249	0.7204	0.7204

Activities

Activity type	Activity value	Assay description	Source	Reference
Retention_time (ADMET)	= 4.99 min	Retention time in human liver microsomes at 30 uM preincubated for 5 mins prior NADPH addition measured after 50 mins by UPLC-TOFMS analysis	ChEMBL.	21953914

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: CHEMBL3526219

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 2074976