TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.524 | Formula: C26H26N6O2
H donors: 2 H acceptors: 4 LogP: 3.74 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)Nc1ncc(c(c1)Oc1c(C)cc(cc1C)C#N)C(=O)NCCN(C)C
InChi: 1S/C26H26N6O2/c1-17-11-20(15-28)12-18(2)25(17)34-23-13-24(31-21-7-5-19(14-27)6-8-21)30-16-22(23)26(33)29-9-10-32(3)4/h5-8,11-13,16H,9-10H2,1-4H3,(H,29,33)(H,30,31)
InChiKey: FEAMBJAYDVWQHI-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
Onchocerca volvulus	Cathepsin L homolog	0.0139	0.0137	1
Entamoeba histolytica	cysteine proteinase, putative	0.0101	0.0044	0.0286
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0101	0.0045	0.0249
Plasmodium falciparum	lysophospholipase, putative	0.0716	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0137	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0139	0.0137	0.0754
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Schistosoma mansoni	hypothetical protein	0.0167	0.0203	0.1114
Entamoeba histolytica	cysteine proteinase, putative	0.0139	0.0137	0.09
Schistosoma mansoni	fatty-acid amide hydrolase	0.0101	0.0045	0.0249
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0261	0.0428	0.2812
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0137	0.0754
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0746	0.1594	0.8768
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0139	0.0137	0.0754
Loa Loa (eye worm)	amidase	0.0101	0.0045	0.0009
Plasmodium falciparum	lysophospholipase, putative	0.0716	0.1523	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0746	0.1594	0.8768
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0139	0.0137	0.0527
Loa Loa (eye worm)	cysteine protease	0.0139	0.0137	0.0527
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0839	0.1818	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0261	0.0428	0.2688
Entamoeba histolytica	cysteine protease, putative	0.0139	0.0137	0.09
Trichomonas vaginalis	conserved hypothetical protein	0.0716	0.1523	1
Brugia malayi	cathepsin L-like precursor	0.0101	0.0044	0.024
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Entamoeba histolytica	cysteine proteinase, putative	0.0139	0.0137	0.09
Echinococcus multilocularis	cathepsin L cysteine protease	0.0139	0.0137	0.0754
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trypanosoma brucei	RNA helicase, putative	0.0167	0.0203	0.133
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0261	0.0428	0.2357
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0139	0.0137	0.09
Mycobacterium ulcerans	lysophospholipase	0.0716	0.1523	0.1485
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0139	0.0137	0.09
Onchocerca volvulus		0.0139	0.0137	1
Echinococcus granulosus	cathepsin l1	0.0101	0.0044	0.024
Brugia malayi	Amidase family protein	0.0101	0.0045	0.0249
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0137	0.0754
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0139	0.0137	0.0754
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0769	0.1649	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0137	0.0754
Brugia malayi	Amidase family protein	0.0101	0.0045	0.0249
Brugia malayi	Cathepsin L-like precursor	0.0101	0.0044	0.024
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0137	0.086
Trichomonas vaginalis	conserved hypothetical protein	0.0716	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Echinococcus multilocularis	cysteine protease	0.0139	0.0137	0.0754
Echinococcus multilocularis	cathepsin L cysteine protease	0.0139	0.0137	0.0754
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0261	0.0428	0.2592
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0716	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Trypanosoma cruzi	amidase, putative	0.0101	0.0045	0.0284
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Schistosoma mansoni	cathepsin F (C01 family)	0.0139	0.0137	0.0754
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0139	0.0137	0.09
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0746	0.1594	0.8768
Trypanosoma cruzi	cruzipain precursor, putative	0.0139	0.0137	0.086
Trypanosoma cruzi	amidase, putative	0.0101	0.0045	0.0284
Trypanosoma brucei	monoglyceride lipase, putative	0.0716	0.1523	1
Onchocerca volvulus	Cathepsin F homolog	0.0139	0.0137	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0716	0.1523	1
Echinococcus multilocularis	cysteine protease	0.0139	0.0137	0.0754
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0139	0.0137	0.0754
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0746	0.1594	1
Leishmania major	monoglyceride lipase, putative	0.0716	0.1523	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0137	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0101	0.0044	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Onchocerca volvulus		0.0139	0.0137	1
Onchocerca volvulus	Cathepsin L homolog	0.0139	0.0137	1
Echinococcus granulosus	cathepsin b	0.0746	0.1594	0.8768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Onchocerca volvulus		0.0139	0.0137	1
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.0045	0.0249
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0839	0.1818	1
Toxoplasma gondii	cathepsin B	0.0261	0.0428	1
Plasmodium falciparum	lysophospholipase, putative	0.0716	0.1523	1
Onchocerca volvulus		0.0139	0.0137	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0139	0.0137	0.0527
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0101	0.0044	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Loa Loa (eye worm)	amidase	0.0101	0.0045	0.0009
Trypanosoma brucei	monoglyceride lipase, putative	0.0716	0.1523	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0139	0.0137	0.09
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0839	0.1818	1
Mycobacterium ulcerans	hypothetical protein	0.0716	0.1523	0.1485
Plasmodium vivax	PST-A protein	0.0716	0.1523	1
Onchocerca volvulus		0.0139	0.0137	1
Giardia lamblia	Cathepsin B precursor	0.0261	0.0428	0.5
Schistosoma mansoni	fatty-acid amide hydrolase	0.0839	0.1818	1
Schistosoma mansoni	amidase	0.0839	0.1818	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0839	0.1818	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0101	0.0045	0.0297
Schistosoma mansoni	cathepsin F (C01 family)	0.0139	0.0137	0.0754
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0101	0.0044	0.024
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0137	0.0527
Brugia malayi	amidase	0.0839	0.1818	1
Echinococcus multilocularis	cathepsin b	0.0746	0.1594	0.8768
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0101	0.0044	0.0274
Giardia lamblia	Cathepsin B precursor	0.0261	0.0428	0.5
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0101	0.0045	0.0249
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0101	0.0045	0.5
Plasmodium falciparum	esterase, putative	0.0716	0.1523	1
Onchocerca volvulus		0.0139	0.0137	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0101	0.0044	0.024
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Plasmodium vivax	vivapain-2	0.0139	0.0137	0.09
Onchocerca volvulus		0.0139	0.0137	1
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0101	0.0045	0.5
Brugia malayi	cathepsin B-like cysteine proteinase	0.0746	0.1594	0.8768
Loa Loa (eye worm)	cathepsin B	0.0261	0.0428	0.2169
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Leishmania major	cysteine peptidase A (CPA)	0.0139	0.0137	0.0621
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0716	0.1523	1
Mycobacterium tuberculosis	Possible lysophospholipase	0.0769	0.1649	0.1611
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0746	0.1594	0.8768
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0101	0.0045	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0261	0.0428	0.2812
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Trypanosoma cruzi	monoglyceride lipase, putative	0.0716	0.1523	0.9558
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.0045	0.0249
Giardia lamblia	Cathepsin B precursor	0.0261	0.0428	0.5
Echinococcus multilocularis	cathepsin b	0.0746	0.1594	0.8768
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0101	0.0045	0.0249
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Brugia malayi	putative amidase	0.0101	0.0045	0.0249
Mycobacterium ulcerans	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD	0.4245	1	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0716	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0716	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Echinococcus granulosus	cathepsin b	0.0746	0.1594	0.8768
Loa Loa (eye worm)	hypothetical protein	0.0746	0.1594	0.8738
Leishmania major	cathepsin L-like protease	0.0139	0.0137	0.0621
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0137	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0839	0.1818	1
Brugia malayi	Cathepsin L-like precursor	0.0101	0.0044	0.024
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Brugia malayi	Papain family cysteine protease containing protein	0.0139	0.0137	0.0754
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0139	0.0137	0.09
Plasmodium vivax	vivapain-2	0.0139	0.0137	0.09
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0101	0.0045	0.0297
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0137	0.0754
Loa Loa (eye worm)	fibroinase	0.0139	0.0137	0.0527
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	0.0137	0.086
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0716	0.1523	1
Brugia malayi	Cathepsin L-like precursor	0.0139	0.0137	0.0754
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0716	0.1523	1
Echinococcus granulosus	cathepsin l1	0.0139	0.0137	0.0754
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0101	0.0045	0.0297
Loa Loa (eye worm)	ctsf protein	0.0139	0.0137	0.0527
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0716	0.1523	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0139	0.0137	0.09
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0139	0.0137	0.09

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 23.19 uM	Cytotoxicity against mock-infected human MT4 cells after 5 days by MTT assay	ChEMBL.	25240095
IC50 (binding)	= 25.77 uM	Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr	ChEMBL.	25240095

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: CHEMBL3338519

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 933664