TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.5 | Formula: C26H25FN4O3
H donors: 0 H acceptors: 1 LogP: 4.13 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1n1cnc(c1)C)/C=C/1\CCCN2C1=NOC12CCOc2c1cc(F)cc2
InChi: 1S/C26H25FN4O3/c1-17-15-30(16-28-17)22-7-5-18(13-24(22)32-2)12-19-4-3-10-31-25(19)29-34-26(31)9-11-33-23-8-6-20(27)14-21(23)26/h5-8,12-16H,3-4,9-11H2,1-2H3/b19-12+
InChiKey: VPTXYIKCPMXAFX-XDHOZWIPSA-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	APH1B gamma secretase subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Echinococcus multilocularis	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma mansoni	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma japonicum	ko:K06172 anterior pharynx defective 1, putative	Get druggable targets OG5_130831	All targets in OG5_130831
Echinococcus granulosus	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Loa Loa (eye worm)	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831

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
Trypanosoma brucei	beta tubulin	0.0236	0.6661	1
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Giardia lamblia	Gamma tubulin	0.0236	0.6661	0.5
Trypanosoma brucei	epsilon tubulin	0.0236	0.6661	1
Loa Loa (eye worm)	beta-tubulin	0.0236	0.6661	0.6291
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0236	0.6661	0.6291
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Toxoplasma gondii	alpha-tubulin I, putative	0.0236	0.6661	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0236	0.6661	1
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0236	0.6661	1
Loa Loa (eye worm)	tubulin alpha chain	0.0236	0.6661	0.6291
Loa Loa (eye worm)	tubulin beta-4 chain	0.0236	0.6661	0.6291
Brugia malayi	Tubulin gamma chain	0.0236	0.6661	0.6291
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Trypanosoma cruzi	alpha tubulin, putative	0.0236	0.6661	1
Giardia lamblia	Alpha-tubulin	0.0236	0.6661	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0236	0.6661	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0236	0.6661	1
Trypanosoma brucei	beta tubulin	0.0236	0.6661	1
Trypanosoma brucei	alpha tubulin, putative	0.0133	0.0997	0.1496
Entamoeba histolytica	tubulin family protein	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Giardia lamblia	Beta tubulin	0.0236	0.6661	0.5
Loa Loa (eye worm)	hypothetical protein	0.0236	0.6661	0.6291
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0236	0.6661	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0236	0.6661	0.5
Trypanosoma brucei	alpha tubulin	0.0236	0.6661	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0236	0.6661	1
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Entamoeba histolytica	tubulin family protein	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Brugia malayi	tubulin alpha-2 chain	0.0236	0.6661	0.6291
Brugia malayi	Tubulin alpha-2 chain	0.0236	0.6661	0.6291
Plasmodium vivax	tubulin alpha chain, putative	0.0236	0.6661	0.5
Toxoplasma gondii	beta tubulin	0.0236	0.6661	0.5
Trypanosoma brucei	alpha tubulin	0.0236	0.6661	1
Plasmodium falciparum	alpha tubulin 1	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0236	0.6661	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0236	0.6661	0.5
Brugia malayi	alpha-tubulin	0.0236	0.6661	0.6291
Plasmodium vivax	tubulin epsilon chain, putative	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0236	0.6661	1
Plasmodium vivax	tubulin gamma chain, putative	0.0236	0.6661	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0236	0.6661	0.6291
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0236	0.6661	0.6291
Trichomonas vaginalis	tubulin gamma chain, putative	0.0236	0.6661	1
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0236	0.6661	0.6291
Brugia malayi	Tubulin beta-1 chain	0.0236	0.6661	0.6291
Giardia lamblia	Alpha-tubulin	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0236	0.6661	0.6291
Trypanosoma cruzi	tubulin gamma chain	0.0236	0.6661	1
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Leishmania major	gamma-tubulin	0.0236	0.6661	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0236	0.6661	0.6291
Trypanosoma brucei	beta tubulin	0.0236	0.6661	1
Giardia lamblia	Beta tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin, putative	0.0236	0.6661	1
Giardia lamblia	Beta tubulin	0.0236	0.6661	0.5
Entamoeba histolytica	tubulin gamma chain	0.0236	0.6661	0.5
Brugia malayi	Tubulin alpha chain	0.0236	0.6661	0.6291
Plasmodium falciparum	tubulin beta chain	0.0236	0.6661	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0236	0.6661	0.6291
Trypanosoma brucei	beta tubulin	0.0236	0.6661	1
Trypanosoma brucei	beta tubulin	0.0236	0.6661	1
Loa Loa (eye worm)	tubulin gamma chain	0.0236	0.6661	0.6291
Trypanosoma brucei	tubulin gamma chain	0.0236	0.6661	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0236	0.6661	0.5
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Trypanosoma brucei	alpha tubulin	0.0236	0.6661	1
Loa Loa (eye worm)	BEN-1 protein	0.0236	0.6661	0.6291
Plasmodium falciparum	tubulin epsilon chain, putative	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Plasmodium falciparum	tubulin gamma chain	0.0236	0.6661	0.5
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0236	0.6661	0.6291
Plasmodium falciparum	alpha tubulin 2	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Entamoeba histolytica	tubulin alpha-1 chain	0.0236	0.6661	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0236	0.6661	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0236	0.6661	1
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Leishmania major	epsilon tubulin, putative	0.0236	0.6661	0.5
Trypanosoma brucei	epsilon tubulin	0.0236	0.6661	1
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0236	0.6661	0.5
Leishmania major	beta tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Trypanosoma brucei	epsilon tubulin	0.0236	0.6661	1
Loa Loa (eye worm)	tubulin alpha chain	0.0236	0.6661	0.6291
Entamoeba histolytica	tubulin alpha chain, putative	0.0236	0.6661	0.5
Brugia malayi	tubulin alpha chain - mouse	0.0236	0.6661	0.6291
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0236	0.6661	1
Onchocerca volvulus		0.0133	0.0997	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Leishmania major	alpha tubulin	0.0236	0.6661	0.5
Brugia malayi	beta-tubulin, identical	0.0236	0.6661	0.6291
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.6661	1
Trypanosoma brucei	alpha tubulin	0.0236	0.6661	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0236	0.6661	1
Toxoplasma gondii	beta-tubulin, putative	0.0236	0.6661	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 58 nM	Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay	ChEMBL.	24900409

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: CHEMBL2180381

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 1723650