TDR Targets

Basic information

Technical information

TDR Targets ID: 831376
Name: (E)-2-cyano-N-(4-fluorophenyl)-3-[4-[(5-oxo-2 -propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7- yl)methoxy]phenyl]prop-2-enamide
MW: 489.521 | Formula: C25H20FN5O3S
H donors: 1 H acceptors: 3 LogP: 4.37 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1nn2c(s1)nc(cc2=O)COc1ccc(cc1)/C=C(/C(=O)Nc1ccc(cc1)F)\C#N
InChi: 1S/C25H20FN5O3S/c1-2-3-22-30-31-23(32)13-20(29-25(31)35-22)15-34-21-10-4-16(5-11-21)12-17(14-27)24(33)28-19-8-6-18(26)7-9-19/h4-13H,2-3,15H2,1H3,(H,28,33)/b17-12+
InChiKey: FZXVBFIFDFOEHK-SFQUDFHCSA-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

(E)-2-cyano-N-(4-fluorophenyl)-3-[4-[(5-keto-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acrylamide
C679-0495
NCGC00111118-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504

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
Schistosoma mansoni	cathepsin F (C01 family)	0.0493	0.1266	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Brugia malayi	Cathepsin L-like precursor	0.0493	0.1266	0.1266
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0557	0.1811	0.0624
Trypanosoma cruzi	cysteine peptidase, putative	0.0899	0.4716	0.395
Onchocerca volvulus		0.0493	0.1266	1
Toxoplasma gondii	cathepsin B	0.0557	0.1811	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Echinococcus granulosus	cathepsin l1	0.0493	0.1266	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Entamoeba histolytica	cysteine protease, putative	0.0493	0.1266	1
Plasmodium vivax	vivapain-2	0.0493	0.1266	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0493	0.1266	0.1266
Onchocerca volvulus		0.0493	0.1266	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Brugia malayi	Cathepsin L-like precursor	0.0493	0.1266	0.1266
Trypanosoma cruzi	cysteine peptidase, putative	0.0899	0.4716	0.395
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Brugia malayi	Papain family cysteine protease containing protein	0.0493	0.1266	0.1266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.075	0.345	0.2501
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Loa Loa (eye worm)	cysteine protease	0.0493	0.1266	0.1266
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.4159	0.4159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0493	0.1266	0.699
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0493	0.1266	0.5
Loa Loa (eye worm)	hypothetical protein	0.0493	0.1266	0.1266
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0557	0.1811	0.1811
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Onchocerca volvulus	Cathepsin L homolog	0.0493	0.1266	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Onchocerca volvulus		0.0493	0.1266	1
Brugia malayi	Cathepsin L-like precursor	0.0493	0.1266	0.1266
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0493	0.1266	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Echinococcus multilocularis	cathepsin b	0.152	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0493	0.1266	0.1266
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.4159	0.3312
Trypanosoma cruzi	cruzipain precursor, putative	0.0899	0.4716	0.395
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0493	0.1266	0.699
Giardia lamblia	Cathepsin B precursor	0.0557	0.1811	0.5
Loa Loa (eye worm)	cathepsin B	0.0557	0.1811	0.1811
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0557	0.1811	1
Onchocerca volvulus		0.0493	0.1266	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Leishmania major	cathepsin L-like protease	0.0899	0.4716	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Trypanosoma cruzi	major cysteine proteinase, putative	0.0532	0.1594	0.0376
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Leishmania major	cathepsin L-like protease	0.0899	0.4716	1
Entamoeba histolytica	cysteine proteinase, putative	0.0493	0.1266	1
Entamoeba histolytica	cysteine proteinase, putative	0.0493	0.1266	1
Echinococcus granulosus	cathepsin b	0.152	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Onchocerca volvulus		0.0493	0.1266	1
Giardia lamblia	Cathepsin B precursor	0.0557	0.1811	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.152	1	1
Loa Loa (eye worm)	hypothetical protein	0.152	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.152	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.152	1	1
Echinococcus granulosus	cathepsin b	0.152	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.152	1	1
Echinococcus multilocularis	cathepsin b	0.152	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0493	0.1266	0.5
Plasmodium vivax	vivapain-2	0.0493	0.1266	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0493	0.1266	1
Giardia lamblia	Cathepsin B precursor	0.0557	0.1811	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Loa Loa (eye worm)	ctsf protein	0.0493	0.1266	0.1266
Leishmania major	cathepsin L-like protease	0.0899	0.4716	1
Brugia malayi	Cathepsin L-like precursor	0.0493	0.1266	0.1266
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.152	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0557	0.1811	0.158
Trypanosoma cruzi	cysteine peptidase, putative	0.0899	0.4716	0.395
Onchocerca volvulus	Cathepsin F homolog	0.0493	0.1266	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0493	0.1266	0.1266
Onchocerca volvulus		0.0493	0.1266	1
Brugia malayi	Cathepsin L-like precursor	0.0493	0.1266	0.1266
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.4159	0.4159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Schistosoma mansoni	cathepsin F (C01 family)	0.0493	0.1266	0.1266
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0493	0.1266	0.1266
Brugia malayi	Cathepsin L-like precursor	0.0493	0.1266	0.1266
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0899	0.4716	1
Onchocerca volvulus		0.0493	0.1266	1
Loa Loa (eye worm)	fibroinase	0.0493	0.1266	0.1266
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0493	0.1266	0.699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0493	0.1266	0.699

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 1.5849 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL1446645
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 831376