TDR Targets

Basic information

Technical information

TDR Targets ID: 1330638
Name: T5294525
MW: 429.264 | Formula: C20H17BrN2O4
H donors: 1 H acceptors: 5 LogP: 4.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C(=O)c1ccc(cc1)Br)C)CCc1nc(O)c2c(n1)cccc2
InChi: 1S/C20H17BrN2O4/c1-12(19(25)13-6-8-14(21)9-7-13)27-18(24)11-10-17-22-16-5-3-2-4-15(16)20(26)23-17/h2-9,12H,10-11H2,1H3,(H,22,23,26)
InChiKey: VWRPHYLRDNHSJG-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

MLS000409325
SMR000247615

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	huntingtin	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837

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	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0779	0.256	1
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Echinococcus multilocularis	cysteine protease	0.0779	0.256	0.256
Giardia lamblia	Cathepsin B precursor	0.0679	0.1809	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0779	0.256	0.256
Giardia lamblia	Cathepsin B precursor	0.0679	0.1809	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0779	0.256	0.256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.053	0.0702	0.2741
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0779	0.256	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0779	0.256	0.256
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.0779	0.256	0.256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.0779	0.256	0.256
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0679	0.1809	0.1809
Loa Loa (eye worm)	hypothetical protein	0.0779	0.256	0.1998
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0679	0.1809	0.1809
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1775	1	1
Onchocerca volvulus		0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0779	0.256	0.1998
Echinococcus multilocularis	cysteine protease	0.0779	0.256	0.256
Entamoeba histolytica	cysteine protease, putative	0.0779	0.256	1
Leishmania major	cysteine peptidase A (CPA)	0.0779	0.256	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.053	0.0702	0.0702
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1775	1	1
Echinococcus granulosus	cathepsin b	0.1775	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Echinococcus multilocularis	cathepsin b	0.1775	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0779	0.256	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0779	0.256	0.256
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1775	1	1
Echinococcus granulosus	cathepsin b	0.1775	1	1
Plasmodium vivax	vivapain-2	0.0779	0.256	1
Loa Loa (eye worm)	hypothetical protein	0.1775	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1775	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0779	0.256	0.256
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1775	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0679	0.1809	0.7068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.053	0.0702	0.0702
Loa Loa (eye worm)	ctsf protein	0.0779	0.256	0.1998
Onchocerca volvulus		0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Onchocerca volvulus	Cathepsin F homolog	0.0779	0.256	1
Echinococcus granulosus	cathepsin l1	0.0779	0.256	0.256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Echinococcus granulosus	cathepsin l1	0.053	0.0702	0.0702
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Onchocerca volvulus		0.0779	0.256	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.053	0.0702	0.0702
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Schistosoma mansoni	cathepsin F (C01 family)	0.053	0.0702	0.0702
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.0779	0.256	0.256
Schistosoma mansoni	cathepsin F (C01 family)	0.0779	0.256	0.256
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Entamoeba histolytica	cysteine proteinase, putative	0.0779	0.256	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0779	0.256	0.256
Echinococcus multilocularis	cathepsin b	0.1775	1	1
Giardia lamblia	Cathepsin B precursor	0.0679	0.1809	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Entamoeba histolytica	cysteine proteinase, putative	0.0779	0.256	1
Plasmodium vivax	vivapain-2	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0779	0.256	0.256
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0779	0.256	0.256
Loa Loa (eye worm)	cysteine protease	0.0779	0.256	0.1998
Brugia malayi	Cathepsin L-like precursor	0.0779	0.256	0.256
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Onchocerca volvulus	Cathepsin L homolog	0.0779	0.256	1
Entamoeba histolytica	cysteine proteinase, putative	0.053	0.0702	0.2741
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0779	0.256	0.256
Onchocerca volvulus		0.0779	0.256	1
Loa Loa (eye worm)	fibroinase	0.0779	0.256	0.1998
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0779	0.256	0.256
Brugia malayi	cathepsin L-like precursor	0.053	0.0702	0.0702
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.053	0.0702	0.0702
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0779	0.256	1
Toxoplasma gondii	cathepsin CPL	0.0779	0.256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.0779	0.256	0.256
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Brugia malayi	Cathepsin L-like precursor	0.0779	0.256	0.256
Trypanosoma cruzi	cysteine peptidase, putative	0.0779	0.256	0.256
Onchocerca volvulus		0.0779	0.256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0779	0.256	1
Loa Loa (eye worm)	cathepsin B	0.0679	0.1809	0.1191
Trypanosoma cruzi	cysteine peptidase, putative	0.0779	0.256	0.256
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Leishmania major	cathepsin L-like protease	0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.053	0.0702	0.2741
Brugia malayi	Papain family cysteine protease containing protein	0.0779	0.256	0.256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0779	0.256	1
Onchocerca volvulus		0.0779	0.256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0779	0.256	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0779	0.256	0.1998
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0679	0.1809	0.7068
Onchocerca volvulus		0.0779	0.256	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0355 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	8.2753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1455162

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 1330638