TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 515.532 | Formula: C29H26FN3O5
H donors: 1 H acceptors: 3 LogP: 4.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)NC(=O)C1(C)CCN(C1=O)c1ccccc1
InChi: 1S/C29H26FN3O5/c1-29(12-14-33(28(29)35)19-7-5-4-6-8-19)27(34)32-18-9-10-24(21(30)15-18)38-23-11-13-31-22-17-26(37-3)25(36-2)16-20(22)23/h4-11,13,15-17H,12,14H2,1-3H3,(H,32,34)
InChiKey: BACUGUSQQCAJQK-UHFFFAOYSA-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	MET proto-oncogene, receptor tyrosine kinase	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
Entamoeba histolytica	tubulin alpha chain, putative	0.0448	1	1
Schistosoma mansoni	tubulin subunit beta	0.0241	0.5157	0.5157
Trypanosoma brucei	beta tubulin	0.0241	0.5157	0.3974
Giardia lamblia	Gamma tubulin	0.0241	0.5157	0.3974
Onchocerca volvulus		0.0137	0.2706	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Loa Loa (eye worm)	alpha-tubulin	0.0448	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0448	1	1
Leishmania major	alpha tubulin	0.0448	1	1
Schistosoma mansoni	tubulin subunit beta	0.0241	0.5157	0.5157
Loa Loa (eye worm)	tubulin beta-1 chain	0.0241	0.5157	0.5157
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0344	0.7549	0.6951
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0448	1	1
Echinococcus granulosus	tubulin alpha chain	0.0448	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0241	0.5157	0.5113
Echinococcus multilocularis	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Loa Loa (eye worm)	tubulin alpha chain	0.0448	1	1
Brugia malayi	plexin A	0.0025	0.0089	0.0089
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Echinococcus granulosus	tubulin alpha 3 chain	0.0448	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0241	0.5157	0.5113
Echinococcus multilocularis	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0137	0.2706	0.0924
Echinococcus granulosus	Tubulin alpha 1 chain	0.0448	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0105	0.1963	0.1963
Mycobacterium leprae	cell division protein FtsZ	0.0105	0.1963	0.5
Leishmania major	alpha tubulin	0.0448	1	1
Echinococcus multilocularis	tubulin delta chain	0.0105	0.1963	0.189
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Echinococcus granulosus	tubulin subunit TubB	0.0448	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0448	1	1
Leishmania major	alpha tubulin	0.0448	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0241	0.5157	0.5157
Trichomonas vaginalis	tubulin gamma chain, putative	0.0241	0.5157	0.3974
Loa Loa (eye worm)	hypothetical protein	0.0448	1	1
Trypanosoma brucei	alpha tubulin	0.0448	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0241	0.5157	0.3974
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Trypanosoma brucei	beta tubulin	0.0241	0.5157	0.3974
Leishmania major	alpha tubulin	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Leishmania major	alpha tubulin	0.0448	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Brugia malayi	Tubulin alpha-2 chain	0.0448	1	1
Schistosoma mansoni	tubulin subunit beta	0.0241	0.5157	0.5157
Giardia lamblia	Beta tubulin	0.0241	0.5157	0.3974
Loa Loa (eye worm)	tubulin alpha chain	0.0448	1	1
Leishmania major	alpha tubulin	0.0448	1	1
Trypanosoma brucei	beta tubulin	0.0241	0.5157	0.3974
Leishmania major	epsilon tubulin, putative	0.0241	0.5157	0.3974
Schistosoma mansoni	hypothetical protein	0.0172	0.3527	0.3527
Schistosoma mansoni	tubulin subunit epsilon	0.0241	0.5157	0.5157
Echinococcus multilocularis	tubulin gamma 1 chain	0.0241	0.5157	0.5113
Echinococcus granulosus	tubulin delta chain	0.0105	0.1963	0.189
Schistosoma mansoni	tubulin subunit alpha	0.0105	0.1963	0.1963
Trypanosoma brucei	beta tubulin	0.0241	0.5157	0.3974
Toxoplasma gondii	alpha-tubulin I, putative	0.0448	1	1
Schistosoma mansoni	tubulin subunit beta	0.0241	0.5157	0.5157
Giardia lamblia	Beta tubulin	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin alpha chain, putative	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin alpha chain, putative	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0312	0.6806	0.6026
Schistosoma mansoni	hypothetical protein	0.0172	0.3527	0.3527
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0448	1	1
Echinococcus granulosus	alpha tubulin	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Toxoplasma gondii	alpha tubulin TUBA1	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Loa Loa (eye worm)	tubulin alpha 2	0.0344	0.7549	0.7549
Trichomonas vaginalis	tubulin, putative	0.0137	0.2706	0.0924
Echinococcus granulosus	peroxisome assembly protein 26	0.0448	1	1
Leishmania major	gamma-tubulin	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin alpha chain, putative	0.0137	0.2706	0.0924
Echinococcus granulosus	beta tubulin	0.0241	0.5157	0.5113
Echinococcus multilocularis	tubulin alpha chain	0.0448	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Schistosoma mansoni	tubulin subunit alpha	0.0448	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0448	1	1
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0105	0.1963	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin alpha chain, putative	0.0137	0.2706	0.0924
Trichomonas vaginalis	tubulin beta chain, putative	0.0137	0.2706	0.0924
Brugia malayi	Cell division protein ftsZ	0.0105	0.1963	0.1963
Trypanosoma brucei	epsilon tubulin	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin beta chain, putative	0.0448	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0137	0.2706	0.0924
Echinococcus multilocularis	geminin	0.0172	0.3527	0.3468
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Brugia malayi	Tubulin alpha chain	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Echinococcus granulosus	tubulin alpha chain	0.0448	1	1
Echinococcus granulosus	tubulin alpha chain	0.0448	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0344	0.7549	0.7549
Echinococcus multilocularis	tubulin alpha 3 chain	0.0448	1	1
Loa Loa (eye worm)	hypothetical protein	0.0344	0.7549	0.7549
Schistosoma mansoni	tubulin subunit beta	0.0241	0.5157	0.5157
Echinococcus multilocularis	tubulin alpha 1C chain	0.0448	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0241	0.5157	0.5157
Echinococcus granulosus	tubulin epsilon chain	0.0241	0.5157	0.5113
Loa Loa (eye worm)	BEN-1 protein	0.0241	0.5157	0.5157
Trypanosoma brucei	beta tubulin	0.0241	0.5157	0.3974
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin, putative	0.0137	0.2706	0.0924
Trichomonas vaginalis	tubulin beta chain, putative	0.0448	1	1
Echinococcus multilocularis	beta tubulin	0.0241	0.5157	0.5113
Echinococcus granulosus	Tubulin alpha 1 chain	0.0448	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0241	0.5157	0.3974
Echinococcus granulosus	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Brugia malayi	alpha-tubulin	0.0448	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0448	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Echinococcus granulosus	tubulin beta 4A class IVa	0.0241	0.5157	0.5113
Echinococcus granulosus	geminin	0.0172	0.3527	0.3468
Brugia malayi	Tubulin alpha chain	0.0105	0.1963	0.1963
Echinococcus multilocularis	beta tubulin	0.0241	0.5157	0.5113
Trichomonas vaginalis	tubulin gamma chain, putative	0.0241	0.5157	0.3974
Plasmodium vivax	tubulin alpha chain, putative	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Trypanosoma brucei	epsilon tubulin	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin beta chain, putative	0.0448	1	1
Giardia lamblia	Beta tubulin	0.0241	0.5157	0.3974
Trypanosoma cruzi	alpha tubulin, putative	0.0448	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0448	1	1
Loa Loa (eye worm)	plexin A	0.0025	0.0089	0.0089
Plasmodium falciparum	tubulin beta chain	0.0241	0.5157	0.3974
Echinococcus multilocularis	tubulin alpha chain	0.0448	1	1
Plasmodium falciparum	alpha tubulin 1	0.0448	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0241	0.5157	0.5157
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0312	0.6806	0.6806
Brugia malayi	tubulin alpha chain - mouse	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Leishmania major	alpha tubulin	0.0448	1	1
Schistosoma mansoni	alpha tubulin	0.0448	1	1
Plasmodium falciparum	tubulin gamma chain	0.0241	0.5157	0.3974
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0241	0.5157	0.3974
Giardia lamblia	Alpha-tubulin	0.0448	1	1
Leishmania major	alpha tubulin	0.0448	1	1
Plasmodium vivax	tubulin epsilon chain, putative	0.0241	0.5157	0.3974
Brugia malayi	Tubulin beta chain	0.0137	0.2706	0.2706
Echinococcus multilocularis	tubulin alpha chain	0.0448	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0241	0.5157	0.3974
Loa Loa (eye worm)	beta-tubulin	0.0241	0.5157	0.5157
Trichomonas vaginalis	tubulin gamma chain, putative	0.0241	0.5157	0.3974
Echinococcus granulosus	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Echinococcus granulosus	tubulin alpha chain	0.0448	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0207	0.4355	0.4355
Echinococcus multilocularis	tubulin alpha chain	0.0448	1	1
Echinococcus granulosus	tubulin subunit beta	0.0241	0.5157	0.5113
Trichomonas vaginalis	tubulin beta chain, putative	0.0448	1	1
Trypanosoma brucei	alpha tubulin	0.0448	1	1
Echinococcus multilocularis	hypothetical protein	0.0448	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0241	0.5157	0.3974
Echinococcus multilocularis	tubulin alpha 1C chain	0.0448	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0241	0.5157	0.5113
Giardia lamblia	Alpha-tubulin	0.0448	1	1
Leishmania major	alpha tubulin	0.0448	1	1
Echinococcus multilocularis	tubulin alpha	0.0241	0.5157	0.5113
Plasmodium vivax	tubulin alpha chain, putative	0.0448	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0448	1	1
Trypanosoma cruzi	tubulin gamma chain	0.0241	0.5157	0.3974
Leishmania major	alpha tubulin	0.0448	1	1
Trypanosoma brucei	alpha tubulin	0.0448	1	1
Brugia malayi	Tubulin gamma chain	0.0241	0.5157	0.5157
Echinococcus granulosus	tubulin alpha 1C chain	0.0448	1	1
Echinococcus granulosus	tubulin alpha	0.0241	0.5157	0.5113
Echinococcus granulosus	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Plasmodium vivax	tubulin gamma chain, putative	0.0241	0.5157	0.3974
Trypanosoma cruzi	epsilon tubulin, putative	0.0241	0.5157	0.3974
Schistosoma mansoni	alpha tubulin	0.0448	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0241	0.5157	0.3974
Trypanosoma brucei	alpha tubulin	0.0448	1	1
Schistosoma mansoni	alpha tubulin	0.0448	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0448	1	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0241	0.5157	0.3974
Leishmania major	alpha tubulin	0.0448	1	1
Schistosoma mansoni	tubulin subunit gamma	0.0241	0.5157	0.5157
Brugia malayi	Tubulin beta chain	0.0105	0.1963	0.1963
Echinococcus multilocularis	peroxisome assembly protein 26	0.0448	1	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.6806	0.6806
Loa Loa (eye worm)	BEN-1 protein	0.0241	0.5157	0.5157
Echinococcus granulosus	Tubulin alpha 1 chain	0.0448	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0448	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0241	0.5157	0.3974
Echinococcus granulosus	tubulin alpha chain	0.0448	1	1
Trypanosoma brucei	epsilon tubulin	0.0241	0.5157	0.3974
Echinococcus granulosus	beta tubulin	0.0241	0.5157	0.5113
Echinococcus multilocularis	tubulin subunit TubB	0.0448	1	1
Toxoplasma gondii	beta tubulin	0.0241	0.5157	0.3974
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Brugia malayi	Tubulin alpha-2 chain	0.0448	1	1
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Plasmodium falciparum	alpha tubulin 2	0.0448	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0241	0.5157	0.5113
Leishmania major	alpha tubulin	0.0448	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0448	1	1
Brugia malayi	beta-tubulin, identical	0.0241	0.5157	0.5157
Brugia malayi	Tubulin beta-1 chain	0.0241	0.5157	0.5157
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0448	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0241	0.5157	0.5113
Echinococcus multilocularis	tubulin alpha chain	0.0448	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0241	0.5157	0.3974
Loa Loa (eye worm)	tubulin gamma chain	0.0241	0.5157	0.5157
Trypanosoma brucei	alpha tubulin, putative	0.0137	0.2706	0.0924
Schistosoma mansoni	tubulin subunit beta	0.0105	0.1963	0.1963
Treponema pallidum	cell division protein FtsZ	0.0105	0.1963	0.5
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Echinococcus multilocularis	tubulin epsilon chain	0.0241	0.5157	0.5113
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0448	1	1
Trichomonas vaginalis	tubulin, putative	0.0241	0.5157	0.3974
Trypanosoma brucei	tubulin gamma chain	0.0241	0.5157	0.3974
Leishmania major	beta tubulin	0.0241	0.5157	0.3974
Schistosoma mansoni	tubulin subunit beta	0.0241	0.5157	0.5157
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0344	0.7549	0.7549
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0105	0.1963	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0448	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0241	0.5157	0.5113
Mycobacterium ulcerans	cell division protein FtsZ	0.0105	0.1963	0.5
Schistosoma mansoni	tubulin subunit delta	0.0105	0.1963	0.1963

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 667 nM	Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay	ChEMBL.	22320343
Ki (binding)	= 56.7 nM	Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay	ChEMBL.	22320343

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: CHEMBL2032034

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 1654487