TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 587.517 | Formula: C23H34N5O11P
H donors: 8 H acceptors: 10 LogP: -3.1 Rotable bonds: 17
Rule of 5 violations (Lipinski): 3
SMILES: CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)[C@H](O)C)COP(=O)(O)O
InChi: 1S/C23H34N5O11P/c1-12(29)19(22(34)26-16(20(24)32)10-14-5-7-15(31)8-6-14)27-21(33)18-4-3-9-28(18)23(35)17(25-13(2)30)11-39-40(36,37)38/h5-8,12,16-19,29,31H,3-4,9-11H2,1-2H3,(H2,24,32)(H,25,30)(H,26,34)(H,27,33)(H2,36,37,38)/t12-,16+,17+,18+,19+/m1/s1
InChiKey: WTGXUZBOJAWDBA-WYIQVNFWSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	References

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
Echinococcus multilocularis	tubulin subunit TubB	0.0388	0.5622	0.3612
Trichomonas vaginalis	tubulin gamma chain, putative	0.0563	1	1
Trypanosoma brucei	beta tubulin	0.0563	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0388	0.5622	0.5622
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0388	0.5622	0.3612
Echinococcus granulosus	Tubulin beta 2C chain	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Schistosoma mansoni	tubulin subunit alpha	0.0388	0.5622	0.3612
Loa Loa (eye worm)	hypothetical protein	0.0388	0.5622	0.4837
Giardia lamblia	Beta tubulin	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Echinococcus multilocularis	tubulin alpha 1C chain	0.0388	0.5622	0.3612
Echinococcus granulosus	tubulin alpha chain	0.0388	0.5622	0.3612
Trichomonas vaginalis	tubulin beta chain, putative	0.0388	0.5622	0.5622
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0563	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0388	0.5622	0.3612
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0388	0.5622	0.3612
Echinococcus granulosus	Tubulin alpha 1 chain	0.0388	0.5622	0.3612
Echinococcus granulosus	tubulin subunit beta	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0563	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0263	0.2475	0.1125
Echinococcus granulosus	beta tubulin	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Plasmodium vivax	tubulin beta chain, putative	0.0563	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0388	0.5622	0.5622
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0388	0.5622	0.3612
Trypanosoma brucei	tubulin gamma chain	0.0289	0.3147	0.3147
Schistosoma mansoni	tubulin subunit beta	0.0563	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0388	0.5622	0.3612
Echinococcus granulosus	tubulin alpha chain	0.0388	0.5622	0.3612
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0563	1	1
Trypanosoma brucei	epsilon tubulin	0.0289	0.3147	0.3147
Echinococcus multilocularis	Tubulin beta 2C chain	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Loa Loa (eye worm)	tubulin alpha chain	0.0388	0.5622	0.4837
Trypanosoma brucei	beta tubulin	0.0289	0.3147	0.3147
Echinococcus granulosus	tubulin beta 4A class IVa	0.0563	1	1
Trypanosoma brucei	alpha tubulin	0.0388	0.5622	0.5622
Toxoplasma gondii	beta tubulin	0.0563	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0388	0.5622	0.3612
Echinococcus multilocularis	Tubulin beta 2C chain	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Schistosoma mansoni	alpha tubulin	0.0388	0.5622	0.3612
Loa Loa (eye worm)	BEN-1 protein	0.0563	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0289	0.3147	0.3147
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0563	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0388	0.5622	0.3612
Giardia lamblia	Beta tubulin	0.0563	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0388	0.5622	0.4837
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0263	0.2475	0.2475
Echinococcus granulosus	tubulin alpha 1C chain	0.0388	0.5622	0.3612
Loa Loa (eye worm)	tubulin alpha chain	0.0388	0.5622	0.4837
Leishmania major	beta tubulin	0.0563	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0388	0.5622	0.5622
Echinococcus granulosus	Tubulin beta 2C chain	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Giardia lamblia	Alpha-tubulin	0.0388	0.5622	0.3612
Entamoeba histolytica	tubulin family protein	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Loa Loa (eye worm)	hypothetical protein	0.0263	0.2475	0.1125
Echinococcus granulosus	Tubulin beta 2C chain	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0563	1	1
Schistosoma mansoni	tubulin subunit beta	0.0563	1	1
Echinococcus multilocularis	hypothetical protein	0.0388	0.5622	0.3612
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Echinococcus granulosus	alpha tubulin	0.0388	0.5622	0.3612
Echinococcus multilocularis	tubulin alpha chain	0.0388	0.5622	0.3612
Schistosoma mansoni	tubulin subunit beta	0.0563	1	1
Echinococcus granulosus	tubulin alpha chain	0.0388	0.5622	0.3612
Echinococcus granulosus	Tubulin beta 2C chain	0.0563	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0289	0.3147	0.3147
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0388	0.5622	0.3612
Echinococcus multilocularis	tubulin alpha chain	0.0388	0.5622	0.3612
Echinococcus granulosus	tubulin alpha chain	0.0388	0.5622	0.3612
Toxoplasma gondii	alpha tubulin TUBA1	0.0388	0.5622	0.3612
Echinococcus multilocularis	Tubulin beta 2C chain	0.0563	1	1
Schistosoma mansoni	alpha tubulin	0.0388	0.5622	0.3612
Toxoplasma gondii	alpha-tubulin I, putative	0.0388	0.5622	0.3612
Echinococcus multilocularis	beta tubulin	0.0563	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0388	0.5622	0.3612
Trypanosoma brucei	beta tubulin	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Schistosoma mansoni	tubulin subunit alpha	0.0388	0.5622	0.3612
Loa Loa (eye worm)	tubulin beta-2A chain	0.0563	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0388	0.5622	0.3612
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0263	0.2475	0.1125
Echinococcus multilocularis	tubulin alpha chain	0.0388	0.5622	0.3612
Plasmodium falciparum	alpha tubulin 1	0.0388	0.5622	0.3612
Echinococcus granulosus	tubulin beta 1 chain	0.0563	1	1
Trypanosoma brucei	alpha tubulin	0.0388	0.5622	0.5622
Echinococcus granulosus	beta tubulin	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0388	0.5622	0.3612
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0388	0.5622	0.5622
Brugia malayi	Tubulin gamma chain	0.0289	0.3147	0.3147
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0388	0.5622	0.3612
Brugia malayi	Tubulin alpha chain	0.0388	0.5622	0.5622
Trypanosoma brucei	alpha tubulin	0.0388	0.5622	0.5622
Giardia lamblia	Alpha-tubulin	0.0388	0.5622	0.3612
Trichomonas vaginalis	tubulin beta chain, putative	0.0388	0.5622	0.5622
Leishmania major	beta tubulin	0.0563	1	1
Trypanosoma brucei	epsilon tubulin	0.0289	0.3147	0.3147
Loa Loa (eye worm)	tubulin beta-1 chain	0.0563	1	1
Echinococcus granulosus	tubulin subunit TubB	0.0388	0.5622	0.3612
Echinococcus granulosus	tubulin alpha 1C chain	0.0388	0.5622	0.3612
Toxoplasma gondii	beta-tubulin, putative	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Loa Loa (eye worm)	beta-tubulin	0.0563	1	1
Trichomonas vaginalis	tubulin, putative	0.0563	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0388	0.5622	0.4837
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0563	1	1
Plasmodium falciparum	tubulin beta chain	0.0563	1	1
Leishmania major	beta tubulin	0.0563	1	1
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Trypanosoma brucei	epsilon tubulin	0.0289	0.3147	0.3147
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Loa Loa (eye worm)	tubulin beta-4 chain	0.0563	1	1
Entamoeba histolytica	tubulin family protein	0.0563	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0388	0.5622	0.3612
Trichomonas vaginalis	tubulin alpha chain, putative	0.0563	1	1
Giardia lamblia	Beta tubulin	0.0563	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0263	0.2475	0.1125
Echinococcus multilocularis	beta tubulin	0.0563	1	1
Schistosoma mansoni	alpha tubulin	0.0388	0.5622	0.3612
Echinococcus multilocularis	tubulin alpha chain	0.0388	0.5622	0.3612
Echinococcus granulosus	peroxisome assembly protein 26	0.0388	0.5622	0.3612
Plasmodium falciparum	alpha tubulin 2	0.0388	0.5622	0.3612
Schistosoma mansoni	tubulin subunit beta	0.0563	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0289	0.3147	0.3147
Trichomonas vaginalis	tubulin beta chain, putative	0.0388	0.5622	0.5622
Loa Loa (eye worm)	BEN-1 protein	0.0563	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0563	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0388	0.5622	0.3612
Leishmania major	alpha tubulin	0.0388	0.5622	0.3612
Schistosoma mansoni	tubulin subunit beta	0.0563	1	1
Onchocerca volvulus		0.0164	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0388	0.5622	0.5622
Entamoeba histolytica	tubulin alpha-1 chain	0.0388	0.5622	0.3612
Trypanosoma brucei	alpha tubulin	0.0388	0.5622	0.5622
Trypanosoma cruzi	alpha tubulin, putative	0.0388	0.5622	0.3612
Echinococcus multilocularis	peroxisome assembly protein 26	0.0388	0.5622	0.3612
Brugia malayi	alpha-tubulin	0.0388	0.5622	0.5622
Loa Loa (eye worm)	tubulin beta chain	0.0563	1	1
Trypanosoma brucei	beta tubulin	0.0563	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0388	0.5622	0.5622
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0388	0.5622	0.5622
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0224	0.1521	0.1521
Trypanosoma cruzi	beta tubulin, putative	0.0563	1	1
Trypanosoma brucei	beta tubulin	0.0563	1	1
Echinococcus granulosus	tubulin alpha chain	0.0388	0.5622	0.3612
Brugia malayi	tubulin alpha-2 chain	0.0388	0.5622	0.5622
Toxoplasma gondii	beta-1 tubulin, putative	0.0563	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0388	0.5622	0.5622
Brugia malayi	beta-tubulin, identical	0.0563	1	1
Schistosoma mansoni	tubulin subunit beta	0.0563	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0388	0.5622	0.3612
Trichomonas vaginalis	tubulin beta chain, putative	0.0563	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0289	0.3147	0.1917
Echinococcus multilocularis	Tubulin beta 2C chain	0.0563	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0388	0.5622	0.4837
Brugia malayi	tubulin alpha chain - mouse	0.0388	0.5622	0.5622

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.9 uM	Inhibition of BRCA1 by fluorescence polarization assay	ChEMBL.	21574625

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: CHEMBL1784779

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 1522967