TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 870.991 | Formula: C41H62N10O11
H donors: 11 H acceptors: 11 LogP: -3.34 Rotable bonds: 28
Rule of 5 violations (Lipinski): 4
SMILES: O=C(N[C@H]1CC[C@@H]2N(C1)[C@@H](CC2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1)CC(=O)O
InChi: 1S/C41H62N10O11/c1-21(2)33(49-38(59)29(18-32(54)55)48-41(62)34(23(4)52)50-37(58)27-11-8-16-43-27)40(61)44-19-31(53)46-25-12-13-26-14-15-30(51(26)20-25)39(60)45-22(3)36(57)47-28(35(42)56)17-24-9-6-5-7-10-24/h5-7,9-10,21-23,25-30,33-34,43,52H,8,11-20H2,1-4H3,(H2,42,56)(H,44,61)(H,45,60)(H,46,53)(H,47,57)(H,48,62)(H,49,59)(H,50,58)(H,54,55)/t22-,23+,25-,26-,27-,28-,29-,30-,33-,34-/m0/s1
InChiKey: CBJHCTJFAYRLPI-XIIOVEDGSA-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
Brugia malayi	Tubulin alpha-2 chain	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0196	0.7773	0.7543
Echinococcus multilocularis	tubulin alpha 1C chain	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0218	1	1
Schistosoma mansoni	alpha tubulin	0.0196	0.7773	0.7543
Schistosoma mansoni	tubulin subunit beta	0.0218	1	1
Echinococcus granulosus	tubulin alpha chain	0.0196	0.7773	0.7543
Schistosoma mansoni	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin beta 4A class IVa	0.0218	1	1
Schistosoma mansoni	tubulin subunit beta	0.0218	1	1
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Trypanosoma brucei	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus multilocularis	tubulin alpha chain	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0218	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0196	0.7773	0.7773
Echinococcus multilocularis	hypothetical protein	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0196	0.7773	0.7543
Brugia malayi	Tubulin alpha chain	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin subunit TubB	0.0196	0.7773	0.7543
Echinococcus multilocularis	Tubulin beta 2C chain	0.0218	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0196	0.7773	0.7543
Trypanosoma brucei	beta tubulin	0.0218	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0131	0.0937	0.0937
Echinococcus granulosus	Tubulin beta 2C chain	0.0218	1	1
Leishmania major	beta tubulin	0.0218	1	1
Trichomonas vaginalis	tubulin, putative	0.0218	1	1
Plasmodium falciparum	alpha tubulin 2	0.0196	0.7773	0.7543
Loa Loa (eye worm)	tubulin alpha chain	0.0196	0.7773	0.7773
Leishmania major	beta tubulin	0.0218	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0218	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0218	1	1
Brugia malayi	alpha-tubulin	0.0196	0.7773	0.7543
Plasmodium vivax	tubulin alpha chain, putative	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin gamma chain, putative	0.0131	0.0937	0.0937
Leishmania major	beta tubulin	0.0218	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0218	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0196	0.7773	0.7543
Echinococcus granulosus	Tubulin alpha 1 chain	0.0196	0.7773	0.7543
Entamoeba histolytica	tubulin alpha chain, putative	0.0196	0.7773	0.7543
Echinococcus multilocularis	tubulin alpha 3 chain	0.0196	0.7773	0.7543
Entamoeba histolytica	tubulin alpha-1 chain	0.0196	0.7773	0.7543
Echinococcus multilocularis	Tubulin beta 2C chain	0.0218	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0196	0.7773	0.7543
Echinococcus multilocularis	tubulin alpha chain	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0196	0.7773	0.7773
Leishmania major	beta tubulin	0.0218	1	1
Echinococcus multilocularis	beta tubulin	0.0218	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin alpha 1C chain	0.0196	0.7773	0.7543
Entamoeba histolytica	tubulin family protein	0.0218	1	1
Leishmania major	beta tubulin	0.0218	1	1
Trypanosoma brucei	beta tubulin	0.0218	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0218	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0196	0.7773	0.7543
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0196	0.7773	0.7543
Trypanosoma cruzi	beta tubulin, putative	0.0218	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0196	0.7773	0.7773
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin beta chain, putative	0.0196	0.7773	0.7773
Loa Loa (eye worm)	tubulin beta chain	0.0218	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0218	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0218	1	1
Toxoplasma gondii	beta tubulin	0.0218	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0218	1	1
Leishmania major	beta tubulin	0.0218	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0218	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0218	1	1
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Giardia lamblia	Alpha-tubulin	0.0196	0.7773	0.7543
Schistosoma mansoni	tubulin subunit beta	0.0218	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0218	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0139	0.1808	0.1808
Echinococcus multilocularis	tubulin subunit beta	0.0218	1	1
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus granulosus	Tubulin beta 2C chain	0.0218	1	1
Echinococcus granulosus	tubulin alpha chain	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin alpha chain	0.0196	0.7773	0.7543
Giardia lamblia	Beta tubulin	0.0218	1	1
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus granulosus	beta tubulin	0.0218	1	1
Brugia malayi	beta-tubulin, identical	0.0218	1	1
Trypanosoma brucei	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus granulosus	peroxisome assembly protein 26	0.0196	0.7773	0.7543
Echinococcus granulosus	Tubulin beta 2C chain	0.0218	1	1
Trypanosoma brucei	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0218	1	1
Trypanosoma brucei	beta tubulin	0.0218	1	1
Leishmania major	beta tubulin	0.0218	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0196	0.7773	0.7543
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin beta 1 chain	0.0218	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0196	0.7773	0.7773
Trichomonas vaginalis	tubulin gamma chain, putative	0.0131	0.0937	0.0937
Echinococcus granulosus	beta tubulin	0.0218	1	1
Leishmania major	beta tubulin	0.0218	1	1
Plasmodium falciparum	tubulin beta chain	0.0218	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0196	0.7773	0.7543
Brugia malayi	tubulin alpha chain - mouse	0.0196	0.7773	0.7543
Toxoplasma gondii	beta-1 tubulin, putative	0.0218	1	1
Leishmania major	beta tubulin	0.0218	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0196	0.7773	0.7773
Trichomonas vaginalis	tubulin beta chain, putative	0.0196	0.7773	0.7773
Schistosoma mansoni	alpha tubulin	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin beta chain, putative	0.0196	0.7773	0.7773
Schistosoma mansoni	tubulin subunit beta	0.0218	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0139	0.1808	0.1808
Toxoplasma gondii	alpha-tubulin I, putative	0.0196	0.7773	0.7543
Brugia malayi	Tubulin alpha-2 chain	0.0196	0.7773	0.7543
Echinococcus multilocularis	tubulin alpha chain	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Trypanosoma brucei	beta tubulin	0.0218	1	1
Trypanosoma brucei	alpha tubulin	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin alpha chain	0.0196	0.7773	0.7543
Schistosoma mansoni	tubulin subunit alpha	0.0196	0.7773	0.7543
Giardia lamblia	Alpha-tubulin	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin beta chain, putative	0.0196	0.7773	0.7773
Loa Loa (eye worm)	alpha-tubulin	0.0196	0.7773	0.7773
Schistosoma mansoni	tubulin subunit alpha	0.0196	0.7773	0.7543
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Leishmania major	beta tubulin	0.0218	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0196	0.7773	0.7543
Schistosoma mansoni	tubulin subunit beta	0.0218	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin beta chain, putative	0.0196	0.7773	0.7773
Giardia lamblia	Beta tubulin	0.0218	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0196	0.7773	0.7543
Echinococcus multilocularis	beta tubulin	0.0218	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0196	0.7773	0.7543
Loa Loa (eye worm)	tubulin alpha 2	0.0139	0.1808	0.1808
Toxoplasma gondii	beta-tubulin, putative	0.0218	1	1
Brugia malayi	tubulin alpha-2 chain	0.0196	0.7773	0.7543
Echinococcus granulosus	tubulin alpha chain	0.0196	0.7773	0.7543
Schistosoma mansoni	tubulin subunit beta	0.0218	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0139	0.1808	0.1808
Echinococcus granulosus	alpha tubulin	0.0196	0.7773	0.7543
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1808	0.1808
Trichomonas vaginalis	tubulin alpha chain, putative	0.0218	1	1
Echinococcus granulosus	tubulin subunit beta	0.0218	1	1
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0196	0.7773	0.7773
Leishmania major	beta tubulin	0.0218	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0196	0.7773	0.7543
Loa Loa (eye worm)	tubulin beta-4 chain	0.0218	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0218	1	1
Entamoeba histolytica	tubulin family protein	0.0218	1	1
Loa Loa (eye worm)	hypothetical protein	0.0196	0.7773	0.7773
Echinococcus multilocularis	peroxisome assembly protein 26	0.0196	0.7773	0.7543
Trichomonas vaginalis	tubulin beta chain, putative	0.0196	0.7773	0.7773
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0218	1	1
Giardia lamblia	Beta tubulin	0.0218	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0218	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0131	0.0937	0.0937
Leishmania major	alpha tubulin	0.0196	0.7773	0.7543
Loa Loa (eye worm)	beta-tubulin	0.0218	1	1
Plasmodium falciparum	alpha tubulin 1	0.0196	0.7773	0.7543

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Antagonist activity against human CGRP1 expressed in HEK293 cells assessed as inhibition of human alphaCGRP-promoted cAMP production upto 100 uM	ChEMBL.	17319653

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 416135