TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.579 | Formula: C29H24N2S
H donors: 0 H acceptors: 1 LogP: 6.65 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(cc(c2c1CCSC2)c1cccc2c1cccc2)N1CCc2c(C1)cccc2
InChi: 1S/C29H24N2S/c30-17-27-25-13-15-32-19-28(25)26(24-11-5-9-21-7-3-4-10-23(21)24)16-29(27)31-14-12-20-6-1-2-8-22(20)18-31/h1-11,16H,12-15,18-19H2
InChiKey: BFOPTKBKPLMIKP-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

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
Toxoplasma gondii	alpha tubulin TUBA1	0.0019	0.1151	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0019	0.1151	0.0669
Echinococcus multilocularis	tubulin alpha chain	0.0019	0.1151	0.0669
Leishmania major	alpha tubulin	0.0019	0.1151	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0019	0.1151	1
Plasmodium vivax	tubulin alpha chain, putative	0.0019	0.1151	1
Schistosoma mansoni	alpha tubulin	0.0019	0.1151	0.0669
Brugia malayi	TAR-binding protein	0.0063	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.731	0.7163
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.1121	0.0638
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0019	0.1151	1
Schistosoma mansoni	tubulin subunit alpha	0.0019	0.1151	0.0669
Echinococcus multilocularis	peroxisome assembly protein 26	0.0019	0.1151	0.0669
Loa Loa (eye worm)	tubulin alpha 2	0.0014	0.0268	0.0268
Trichomonas vaginalis	tubulin beta chain, putative	0.0019	0.1151	1
Loa Loa (eye worm)	alpha-tubulin	0.0019	0.1151	0.1151
Schistosoma mansoni	tar DNA-binding protein	0.0063	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	1	1
Echinococcus granulosus	tubulin alpha chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0268	0.0268
Loa Loa (eye worm)	alpha-tubulin	0.0019	0.1151	0.1151
Brugia malayi	RNA recognition motif domain containing protein	0.0063	1	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Loa Loa (eye worm)	tubulin alpha 2	0.0014	0.0268	0.0268
Schistosoma mansoni	alpha tubulin	0.0019	0.1151	0.0669
Leishmania major	alpha tubulin	0.0019	0.1151	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0019	0.1151	0.0669
Trichomonas vaginalis	tubulin beta chain, putative	0.0019	0.1151	1
Echinococcus multilocularis	tubulin subunit TubB	0.0019	0.1151	0.0669
Entamoeba histolytica	tubulin alpha-1 chain	0.0019	0.1151	1
Brugia malayi	Tubulin alpha chain	0.0019	0.1151	0.0669
Schistosoma mansoni	tubulin subunit alpha	0.0019	0.1151	0.0669
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0014	0.0268	0.2326
Loa Loa (eye worm)	RNA binding protein	0.0063	1	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.1121	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.1121	0.5
Giardia lamblia	Alpha-tubulin	0.0019	0.1151	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0019	0.1151	0.0669
Echinococcus granulosus	tubulin alpha chain	0.0019	0.1151	0.0669
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.1121	0.0638
Trichomonas vaginalis	tubulin beta chain, putative	0.0019	0.1151	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0019	0.1151	0.0669
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.1121	0.5
Plasmodium falciparum	alpha tubulin 1	0.0019	0.1151	1
Echinococcus multilocularis	tubulin alpha chain	0.0019	0.1151	0.0669
Trypanosoma brucei	alpha tubulin	0.0019	0.1151	1
Schistosoma mansoni	hypothetical protein	0.0034	0.4165	0.3848
Echinococcus granulosus	tubulin alpha 3 chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0019	0.1151	0.1151
Giardia lamblia	Alpha-tubulin	0.0019	0.1151	1
Echinococcus granulosus	tubulin alpha chain	0.0019	0.1151	0.0669
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.1121	0.9743
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0049	0.731	0.731
Echinococcus multilocularis	tubulin alpha 3 chain	0.0019	0.1151	0.0669
Echinococcus granulosus	tubulin alpha 1C chain	0.0019	0.1151	0.0669
Echinococcus multilocularis	tar DNA binding protein	0.0063	1	1
Plasmodium falciparum	alpha tubulin 2	0.0019	0.1151	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.1121	0.1121
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0019	0.1151	0.0669
Leishmania major	alpha tubulin	0.0019	0.1151	1
Plasmodium vivax	tubulin alpha chain, putative	0.0019	0.1151	1
Echinococcus granulosus	tar DNA binding protein	0.0063	1	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Schistosoma mansoni	ap endonuclease	0.0019	0.1121	0.0638
Echinococcus granulosus	Tubulin alpha 1 chain	0.0019	0.1151	0.0669
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0019	0.1151	1
Echinococcus granulosus	alpha tubulin	0.0019	0.1151	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0034	0.4165	0.4165
Echinococcus multilocularis	tubulin alpha chain	0.0019	0.1151	0.0669
Leishmania major	alpha tubulin	0.0019	0.1151	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	TAR-binding protein	0.0063	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0019	0.1151	1
Brugia malayi	alpha-tubulin	0.0019	0.1151	0.0669
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.4165	0.3848
Schistosoma mansoni	tar DNA-binding protein	0.0063	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1151	0.1151
Schistosoma mansoni	alpha tubulin	0.0019	0.1151	0.0669
Echinococcus granulosus	tubulin alpha chain	0.0019	0.1151	0.0669
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.1121	0.5
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0019	0.1151	1
Brugia malayi	tubulin alpha chain - mouse	0.0019	0.1151	0.0669
Toxoplasma gondii	alpha-tubulin I, putative	0.0019	0.1151	1
Brugia malayi	tubulin alpha-2 chain	0.0019	0.1151	0.0669
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.1121	0.9743
Leishmania major	alpha tubulin	0.0019	0.1151	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Loa Loa (eye worm)	tubulin alpha chain	0.0019	0.1151	0.1151
Trichomonas vaginalis	tubulin beta chain, putative	0.0019	0.1151	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0019	0.1151	0.0669
Schistosoma mansoni	tubulin subunit alpha	0.0019	0.1151	0.0669
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.731	0.7163
Echinococcus granulosus	tubulin subunit TubB	0.0019	0.1151	0.0669
Trichomonas vaginalis	tubulin beta chain, putative	0.0019	0.1151	1
Leishmania major	alpha tubulin	0.0019	0.1151	1
Trypanosoma brucei	alpha tubulin	0.0019	0.1151	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0019	0.1151	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0019	0.1151	0.0669
Schistosoma mansoni	ap endonuclease	0.0019	0.1121	0.0638
Brugia malayi	Tubulin alpha-2 chain	0.0019	0.1151	0.0669
Schistosoma mansoni	tar DNA-binding protein	0.0063	1	1
Trypanosoma brucei	alpha tubulin	0.0019	0.1151	1
Echinococcus multilocularis	hypothetical protein	0.0019	0.1151	0.0669
Echinococcus multilocularis	tubulin alpha chain	0.0019	0.1151	0.0669
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.1121	0.0638
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0516	0.0516
Echinococcus granulosus	tubulin alpha chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0014	0.0268	0.0268
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	tubulin alpha chain	0.0019	0.1151	0.1151
Trypanosoma brucei	alpha tubulin	0.0019	0.1151	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0019	0.1151	0.0669
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.731	0.731
Echinococcus granulosus	peroxisome assembly protein 26	0.0019	0.1151	0.0669
Echinococcus granulosus	Tubulin alpha 1 chain	0.0019	0.1151	0.0669

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 26.7 %	Percentage inhibition of the compound (100 uM) against protein tyrosine phosphate	ChEMBL.	15713383
Inhibition (binding)	= 96.1 %	Percentage inhibition of the compound (100 uM) against Alpha glucosidase	ChEMBL.	15713383
Inhibition (binding)	= 96.1 %	Percentage inhibition of the compound (100 uM) against Alpha glucosidase	ChEMBL.	15713383

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: CHEMBL181325

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 316575