TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.5 | Formula: C25H26N4O
H donors: 1 H acceptors: 1 LogP: 3.33 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)c1ccc2c(c1)C1(N=C(N(O1)C)N)C1(C2)CCC(=C(C1)C)C
InChi: 1S/C25H26N4O/c1-16-9-10-24(13-17(16)2)14-21-8-7-20(19-6-4-5-18(11-19)15-26)12-22(21)25(24)28-23(27)29(3)30-25/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,27,28)
InChiKey: RWBHYLPBKVJGEQ-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	beta-site APP-cleaving enzyme 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
Schistosoma japonicum	ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative	Get druggable targets OG5_135830	All targets in OG5_135830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Onchocerca volvulus		0.0072	0.0644	1
Plasmodium vivax	vivapain-2	0.0072	0.0644	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0072	0.0644	0.0644
Onchocerca volvulus	Cathepsin L homolog	0.0072	0.0644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.005	0.0205	0.1744
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Toxoplasma gondii	cathepsin B	0.0097	0.1176	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.027	0.4783	0.4783
Trypanosoma cruzi	cysteine peptidase, putative	0.0121	0.1663	0.3477
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0097	0.1176	0.5218
Trypanosoma cruzi	major cysteine proteinase, putative	0.0068	0.0579	0.1211
Schistosoma mansoni	cathepsin F (C01 family)	0.0072	0.0644	0.0644
Leishmania major	cathepsin L-like protease	0.0121	0.1663	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Onchocerca volvulus	Cathepsin L homolog	0.0072	0.0644	1
Loa Loa (eye worm)	cathepsin B	0.0097	0.1176	0.2121
Loa Loa (eye worm)	cysteine protease	0.0072	0.0644	0.096
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0072	0.0644	0.1347
Loa Loa (eye worm)	fibroinase	0.0072	0.0644	0.096
Entamoeba histolytica	cysteine proteinase, putative	0.0072	0.0644	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0072	0.0644	0.096
Echinococcus multilocularis	cathepsin b	0.027	0.4783	1
Echinococcus granulosus	cathepsin b	0.027	0.4783	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0644	0.096
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0072	0.0644	0.1347
Plasmodium vivax	vivapain-2	0.0072	0.0644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0121	0.1663	0.3477
Brugia malayi	cathepsin B-like cysteine proteinase	0.027	0.4783	1
Onchocerca volvulus		0.0072	0.0644	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.027	0.4783	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0644	0.1347
Echinococcus multilocularis	cathepsin L cysteine protease	0.0072	0.0644	0.1347
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0644	0.1347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0072	0.0644	0.096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Echinococcus multilocularis	cysteine protease	0.0072	0.0644	0.1347
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.027	0.4783	0.4783
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Entamoeba histolytica	cysteine protease, putative	0.0072	0.0644	1
Loa Loa (eye worm)	hypothetical protein	0.027	0.4783	1
Leishmania major	cathepsin L-like protease	0.0121	0.1663	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0121	0.1663	0.3477
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0644	0.1347
Giardia lamblia	Cathepsin B precursor	0.0097	0.1176	0.5
Echinococcus granulosus	cathepsin l1	0.0072	0.0644	0.1347
Echinococcus granulosus	cathepsin l1	0.005	0.0205	0.0429
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0072	0.0644	0.1347
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0072	0.0644	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma cruzi	cysteine peptidase, putative	0.0121	0.1663	0.3477
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.005	0.0205	0.1744
Onchocerca volvulus		0.0072	0.0644	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0644	0.1347
Entamoeba histolytica	cysteine proteinase, putative	0.0072	0.0644	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0097	0.1176	0.2458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0097	0.1176	0.1176
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Brugia malayi	cathepsin L-like precursor	0.005	0.0205	0.0429
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.027	0.4783	0.4783
Brugia malayi	Papain family cysteine protease containing protein	0.0072	0.0644	0.1347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0121	0.1663	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Onchocerca volvulus		0.0072	0.0644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0097	0.1176	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0097	0.1176	0.7071
Brugia malayi	Cathepsin L-like precursor	0.005	0.0205	0.0429
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0072	0.0644	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0072	0.0644	0.1347
Giardia lamblia	Cathepsin B precursor	0.0097	0.1176	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.005	0.0205	0.3182
Brugia malayi	Cathepsin L-like cysteine proteinase	0.005	0.0205	0.0429
Echinococcus multilocularis	cathepsin b	0.027	0.4783	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Echinococcus granulosus	cathepsin b	0.027	0.4783	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0644	0.1347
Giardia lamblia	Cathepsin B precursor	0.0097	0.1176	0.5
Onchocerca volvulus		0.0072	0.0644	1
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0644	0.1347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Brugia malayi	Cathepsin L-like precursor	0.0072	0.0644	0.1347
Onchocerca volvulus		0.0072	0.0644	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0072	0.0644	0.548
Echinococcus multilocularis	cysteine protease	0.0072	0.0644	0.1347
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0072	0.0644	0.548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Leishmania major	cathepsin L-like protease	0.0121	0.1663	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0072	0.0644	0.1347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Onchocerca volvulus	Cathepsin F homolog	0.0072	0.0644	1
Loa Loa (eye worm)	ctsf protein	0.0072	0.0644	0.096
Onchocerca volvulus		0.0072	0.0644	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.027	0.4783	0.4783
Schistosoma mansoni	cathepsin F (C01 family)	0.005	0.0205	0.0205
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0072	0.0644	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0099	0.1224	0.2558
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0072	0.0644	0.548
Brugia malayi	Cathepsin L-like precursor	0.005	0.0205	0.0429

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 161.1 nM	BindingDB_Patents: Enzyme Assay. Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 µl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 µM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.	ChEMBL.	No reference
IC50 (binding)	= 161.1 nM	BACE Enzyme Assay (Ex	BINDINGDB.	No reference
IC50 (binding)	= 161.1 nM	BindingDB_Patents: Enzyme Assay. Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 µl of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 µM FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme, and the progress of the reaction was followed by measuring fluorescence with an excitation wavelength of 480 nm and an emission wavelength of 520 nm. Ten measurements were taken every 5-10 min, and the intensity of fluorescence was regressed against time in order to derive velocities of reaction in all 96 wells.	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: CHEMBL3656160

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1946585