TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.495 | Formula: C23H29N3O3
H donors: 1 H acceptors: 2 LogP: 3.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1c2ccc(c1)CC(=O)OCC
InChi: 1S/C23H29N3O3/c1-6-11-26-21(28)19-20(25-22(26)24-7-2)17-10-9-15(13-18(27)29-8-3)12-16(17)14-23(19,4)5/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3,(H,24,25)
InChiKey: HIOYZDQVIBVGLY-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		0.0309	0.5698	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0309	0.5698	0.5698
Onchocerca volvulus		0.0211	0.3175	0.5572
Trypanosoma cruzi	cysteine protease, putative	0.0165	0.1998	0.1781
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Loa Loa (eye worm)	hypothetical protein	0.0309	0.5698	0.5698
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.1998	0.1998
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0476	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0309	0.5698	0.5698
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Loa Loa (eye worm)	cysteine protease	0.0309	0.5698	0.5698
Giardia lamblia	Cathepsin B precursor	0.0194	0.273	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0309	0.5698	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0165	0.1998	0.1781
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Echinococcus granulosus	cathepsin l1	0.0211	0.3175	0.3175
Onchocerca volvulus		0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0211	0.3175	0.3182
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Brugia malayi	Cathepsin L-like precursor	0.0309	0.5698	0.5698
Trypanosoma cruzi	cruzipain precursor, putative	0.0309	0.5698	0.5581
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0139	0.1315	0.1315
Schistosoma mansoni	cathepsin F (C01 family)	0.0211	0.3175	0.3175
Plasmodium vivax	unspecified product	0.0165	0.1998	0.3191
Entamoeba histolytica	cysteine proteinase, putative	0.0165	0.1998	0.3506
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0264	0.0264
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.1998	0.1998
Loa Loa (eye worm)	hypothetical protein	0.0211	0.3175	0.3175
Loa Loa (eye worm)	hypothetical protein	0.0211	0.3175	0.3175
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0264	0.0264
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Echinococcus granulosus	cathepsin L	0.0165	0.1998	0.1998
Onchocerca volvulus	Cathepsin L homolog	0.0309	0.5698	1
Plasmodium vivax	vivapain-2	0.0309	0.5698	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0211	0.3175	0.3175
Giardia lamblia	Cathepsin B precursor	0.0194	0.273	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0211	0.3175	0.299
Loa Loa (eye worm)	hypothetical protein	0.0211	0.3175	0.3175
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0309	0.5698	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0476	1	1
Echinococcus multilocularis	cathepsin b	0.0476	1	1
Brugia malayi	Cathepsin L-like precursor	0.0309	0.5698	0.5698
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0194	0.273	0.198
Echinococcus multilocularis	cathepsin L cysteine protease	0.0309	0.5698	0.5698
Brugia malayi	Cathepsin L-like precursor	0.0211	0.3175	0.3175
Onchocerca volvulus	Cathepsin L homolog	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0098	0.0264	0.0264
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0139	0.1315	0.1315
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0309	0.5698	0.5698
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Onchocerca volvulus		0.0309	0.5698	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0098	0.0264	0.0264
Schistosoma mansoni	cathepsin F (C01 family)	0.0309	0.5698	0.5698
Entamoeba histolytica	cysteine proteinase, putative	0.0211	0.3175	0.5572
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0309	0.5698	0.5698
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Loa Loa (eye worm)	cathepsin B	0.0194	0.273	0.273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0211	0.3175	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0309	0.5698	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0165	0.1998	0.1998
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Entamoeba histolytica	cysteine proteinase 2	0.0165	0.1998	0.3506
Entamoeba histolytica	cysteine proteinase 1, putative	0.0165	0.1998	0.3506
Brugia malayi	Cathepsin L-like precursor	0.0309	0.5698	0.5698
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0309	0.5698	0.5581
Trypanosoma cruzi	cysteine proteinase, putative	0.0165	0.1998	0.1781
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.1998	0.1781
Leishmania major	cysteine peptidase A (CPA)	0.0309	0.5698	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0264	0.0264
Onchocerca volvulus		0.0309	0.5698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Echinococcus granulosus	cathepsin b	0.0476	1	1
Giardia lamblia	Cathepsin B precursor	0.0194	0.273	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0309	0.5698	0.5581
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0476	1	1
Echinococcus granulosus	cysteine protease	0.0165	0.1998	0.1998
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0476	1	1
Toxoplasma gondii	cathepsin CPL	0.0309	0.5698	1
Loa Loa (eye worm)	fibroinase	0.0309	0.5698	0.5698
Entamoeba histolytica	cysteine proteinase, putative	0.0165	0.1998	0.3506
Brugia malayi	Cathepsin L-like precursor	0.0309	0.5698	0.5698
Entamoeba histolytica	cysteine proteinase, putative	0.0309	0.5698	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0476	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0165	0.1998	0.3506
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Entamoeba histolytica	cysteine proteinase, putative	0.0165	0.1998	0.3506
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0194	0.273	0.273
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0309	0.5698	0.5581
Onchocerca volvulus		0.0309	0.5698	1
Echinococcus multilocularis	cysteine protease	0.0309	0.5698	0.5698
Loa Loa (eye worm)	hypothetical protein	0.0476	1	1
Brugia malayi	cathepsin L-like precursor	0.0211	0.3175	0.3175
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0309	0.5698	0.5698
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Plasmodium vivax	vivapain-3	0.0165	0.1998	0.3191
Echinococcus multilocularis	cysteine protease	0.0309	0.5698	0.5698
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0264	0.0264
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0309	0.5698	0.5698
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.1998	0.1998
Echinococcus granulosus	cathepsin l1	0.0309	0.5698	0.5698
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Plasmodium vivax	vivapain-1	0.0165	0.1998	0.3191
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Echinococcus multilocularis	cathepsin L	0.0165	0.1998	0.1998
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0194	0.273	0.2533
Schistosoma mansoni	cathepsin F (C01 family)	0.0309	0.5698	0.5698
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.1998	0.1998
Trypanosoma cruzi	cysteine proteinase, putative	0.0165	0.1998	0.1781
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Plasmodium vivax	vivapain-2	0.0309	0.5698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0309	0.5698	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0309	0.5698	0.5698
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0098	0.0264	0.0264
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0309	0.5698	1
Leishmania major	cathepsin L-like protease	0.0309	0.5698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Brugia malayi	Cathepsin L-like precursor	0.0309	0.5698	0.5698
Brugia malayi	Cathepsin L-like precursor	0.0309	0.5698	0.5698
Onchocerca volvulus		0.0309	0.5698	1
Echinococcus granulosus	cathepsin b	0.0476	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0309	0.5698	0.5581
Echinococcus multilocularis	cathepsin b	0.0476	1	1
Schistosoma mansoni	cathepsin s	0.0098	0.0264	0.0264
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0194	0.273	0.198
Onchocerca volvulus	Cathepsin F homolog	0.0309	0.5698	1
Brugia malayi	Papain family cysteine protease containing protein	0.0309	0.5698	0.5698
Brugia malayi	Cathepsin L-like precursor	0.0211	0.3175	0.3175
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.1998	0.1998
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Onchocerca volvulus		0.0309	0.5698	1
Entamoeba histolytica	cysteine protease, putative	0.0165	0.1998	0.3506
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0309	0.5698	1
Loa Loa (eye worm)	ctsf protein	0.0309	0.5698	0.5698

Activities

Activity type	Activity value	Assay description	Source	Reference
T/C (binding)	= 0.47	Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline at 50 uM after 2 hrs relative to control	ChEMBL.	23433668
T/C (binding)	= 0.64	Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline at 5 uM after 2 hrs relative to control	ChEMBL.	23433668

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: CHEMBL2349396

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 1754116