TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 561.465 | Formula: C27H33BrN2O6
H donors: 1 H acceptors: 2 LogP: 3.67 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1cc(Br)ccc1OCC#CCN1CCOCC1)C(=O)OCC)C
InChi: 1S/C27H33BrN2O6/c1-5-34-26(31)23-18(3)29-19(4)24(27(32)35-6-2)25(23)21-17-20(28)9-10-22(21)36-14-8-7-11-30-12-15-33-16-13-30/h9-10,17,25,29H,5-6,11-16H2,1-4H3
InChiKey: KMNVGNGQMXFHIX-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
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0099	0.2668	0.2668
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0053	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trypanosoma cruzi	cruzipain precursor, putative	0.0053	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0283	1	1
Schistosoma mansoni	tyrosinase precursor	0.0099	0.2668	0.2668
Echinococcus multilocularis	cathepsin L cysteine protease	0.0053	0.086	0.086
Loa Loa (eye worm)	ShTK domain-containing protein	0.0099	0.2668	0.2462
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0274	0.1018
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0274	0.0274
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.086	0.086
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0099	0.2668	0.2668
Echinococcus multilocularis	cathepsin L cysteine protease	0.0053	0.086	0.086
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2668	0.2462
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0283	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0053	0.086	0.086
Echinococcus multilocularis	cysteine protease	0.0053	0.086	0.086
Brugia malayi	cathepsin L-like precursor	0.0038	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Loa Loa (eye worm)	ctsf protein	0.0053	0.086	0.0603
Echinococcus granulosus	cathepsin b	0.0283	1	1
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0274	0.0274
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0053	0.086	0.0603
Brugia malayi	Cathepsin L-like precursor	0.0053	0.086	0.086
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0053	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Entamoeba histolytica	cysteine protease, putative	0.0053	0.086	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0099	0.2688	0.2688
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.086	1
Onchocerca volvulus		0.0099	0.2668	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.086	0.0603
Brugia malayi	Cathepsin L-like precursor	0.0053	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Echinococcus multilocularis	cysteine protease	0.0053	0.086	0.086
Onchocerca volvulus		0.0053	0.086	0.245
Toxoplasma gondii	cathepsin B	0.0099	0.2688	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0053	0.086	0.086
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0053	0.086	0.086
Brugia malayi	Papain family cysteine protease containing protein	0.0053	0.086	0.086
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0053	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0099	0.2688	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0038	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Onchocerca volvulus		0.0053	0.086	0.245
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0099	0.2688	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0038	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.086	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.086	0.086
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0099	0.2668	0.2668
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0283	1	1
Loa Loa (eye worm)	fibroinase	0.0053	0.086	0.0603
Echinococcus multilocularis	cathepsin b	0.0283	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0099	0.2688	1
Onchocerca volvulus	Cathepsin F homolog	0.0053	0.086	0.245
Loa Loa (eye worm)	tyrosinase 1	0.0099	0.2668	0.2462
Brugia malayi	Cathepsin L-like precursor	0.0053	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Giardia lamblia	Cathepsin B precursor	0.0099	0.2688	0.5
Loa Loa (eye worm)	cysteine protease	0.0053	0.086	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0283	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Giardia lamblia	Cathepsin B precursor	0.0099	0.2688	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0274	0.1018
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0099	0.2668	0.2668
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0053	0.086	0.245
Onchocerca volvulus	Cathepsin L homolog	0.0053	0.086	0.245
Brugia malayi	Cathepsin L-like precursor	0.0053	0.086	0.086
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0053	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Plasmodium vivax	vivapain-2	0.0053	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0053	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Echinococcus granulosus	cathepsin l1	0.0053	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Giardia lamblia	Cathepsin B precursor	0.0099	0.2688	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0038	0.0274	0.0274
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Onchocerca volvulus		0.0053	0.086	0.245
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0274	0.3182
Onchocerca volvulus		0.0099	0.2668	1
Schistosoma mansoni	tyrosinase precursor	0.0099	0.2668	0.2668
Echinococcus granulosus	cathepsin l1	0.0038	0.0274	0.0274
Loa Loa (eye worm)	ShTK domain-containing protein	0.0099	0.2668	0.2462
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0283	1	1
Loa Loa (eye worm)	cathepsin B	0.0099	0.2688	0.2482
Brugia malayi	Common central domain of tyrosinase family protein	0.0099	0.2668	0.2668
Onchocerca volvulus		0.0053	0.086	0.245
Echinococcus granulosus	cathepsin b	0.0283	1	1
Onchocerca volvulus		0.0053	0.086	0.245
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0053	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.086	0.086
Onchocerca volvulus		0.0099	0.2668	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2668	0.2462
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.086	0.086
Onchocerca volvulus		0.0053	0.086	0.245
Onchocerca volvulus		0.0053	0.086	0.245
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Onchocerca volvulus		0.0099	0.2668	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Echinococcus multilocularis	cathepsin b	0.0283	1	1
Plasmodium vivax	vivapain-2	0.0053	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0053	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0283	1	1
Brugia malayi	ShTK domain containing protein	0.0099	0.2668	0.2668
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0053	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0053	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0053	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0099	0.2688	0.2688

Activities

No activities found for this compound.

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: CHEMBL3344096

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 936119