TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 537.319 | Formula: C24H17BrN4O6
H donors: 2 H acceptors: 6 LogP: 4.51 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: N#CCC(=O)Nc1ccc(cc1)C(=O)OC(C(=O)Nc1ccc(cc1Br)[N+](=O)[O-])c1ccccc1
InChi: 1S/C24H17BrN4O6/c25-19-14-18(29(33)34)10-11-20(19)28-23(31)22(15-4-2-1-3-5-15)35-24(32)16-6-8-17(9-7-16)27-21(30)12-13-26/h1-11,14,22H,12H2,(H,27,30)(H,28,31)
InChiKey: QRDUZVYIDRHRPE-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	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0193	0.0672	0.3445
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0323	0.174	0.2742
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.0356	0.1981
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0154	0.0356	0.1981
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.0356	0.1981
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0124	0.011	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0276	0.1349	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0124	0.011	0.011
Echinococcus granulosus	cathepsin l1	0.0193	0.0672	0.1
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1349	0.1349
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0276	0.1349	0.2075
Brugia malayi	Papain family cysteine protease containing protein	0.0154	0.0356	0.0356
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0154	0.0356	0.056
Brugia malayi	Papain family cysteine protease containing protein	0.0154	0.0356	0.0356
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Onchocerca volvulus		0.0276	0.1349	1
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0304	0.1584	0.1584
Echinococcus multilocularis	cathepsin b	0.0886	0.6345	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.0356	0.1506
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0116	0.0041	0.0065
Leishmania major	cysteine peptidase A (CPA)	0.0276	0.1349	0.7602
Loa Loa (eye worm)	STAT protein	0.1333	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0193	0.0672	0.0672
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0272	0.0272
Loa Loa (eye worm)	cathepsin B	0.0323	0.174	0.174
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0276	0.1349	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0323	0.174	1
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0193	0.0672	0.0901
Entamoeba histolytica	cysteine proteinase, putative	0.0276	0.1349	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1349	0.1349
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0154	0.0356	0.056
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0124	0.011	0.0174
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Trypanosoma cruzi	cysteine proteinase, putative	0.0154	0.0356	0.0394
Brugia malayi	cathepsin B-like cysteine proteinase	0.0886	0.6345	0.6345
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Loa Loa (eye worm)	hypothetical protein	0.0886	0.6345	0.6345
Brugia malayi	Papain family cysteine protease containing protein	0.0276	0.1349	0.1349
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0116	0.0041	0.0065
Plasmodium vivax	unspecified product	0.0154	0.0356	0.1981
Plasmodium vivax	vivapain-1	0.0154	0.0356	0.1981
Echinococcus granulosus	cysteine protease	0.0154	0.0356	0.0499
Brugia malayi	Cathepsin L-like precursor	0.0193	0.0672	0.0672
Giardia lamblia	Cathepsin B precursor	0.0323	0.174	1
Echinococcus multilocularis	cysteine protease	0.0276	0.1349	0.2075
Loa Loa (eye worm)	hypothetical protein	0.0124	0.011	0.011
Schistosoma mansoni	cathepsin F (C01 family)	0.0193	0.0672	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0672	0.0672
Entamoeba histolytica	cysteine proteinase 1, putative	0.0154	0.0356	0.1981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Entamoeba histolytica	cysteine proteinase, putative	0.0276	0.1349	1
Onchocerca volvulus		0.0276	0.1349	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0276	0.1349	0.7602
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Echinococcus multilocularis	cathepsin L cysteine protease	0.0276	0.1349	0.2075
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0323	0.174	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0276	0.1349	0.1987
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Brugia malayi	Cathepsin L-like precursor	0.0193	0.0672	0.0672
Onchocerca volvulus		0.0193	0.0672	0.4532
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0276	0.1349	0.7602
Loa Loa (eye worm)	cysteine protease	0.0276	0.1349	0.1349
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Brugia malayi	cathepsin L-like precursor	0.0193	0.0672	0.0672
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0124	0.011	0.011
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1349	0.1349
Entamoeba histolytica	cysteine protease, putative	0.0276	0.1349	1
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Treponema pallidum	ATP-dependent RNA helicase	0.0124	0.011	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0276	0.1349	0.2075
Echinococcus granulosus	cathepsin L cysteine protease	0.0154	0.0356	0.0499
Plasmodium vivax	vivapain-2	0.0276	0.1349	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1349	0.1349
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0276	0.1349	0.1349
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0193	0.0672	0.3445
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0154	0.0356	0.056
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0276	0.1349	0.2075
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1349	0.1349
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Onchocerca volvulus		0.0276	0.1349	1
Toxoplasma gondii	cathepsin B	0.0323	0.174	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Echinococcus multilocularis	cathepsin L	0.0154	0.0356	0.0499
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0124	0.011	0.0174
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0276	0.1349	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0154	0.0356	0.0394
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Echinococcus multilocularis	cathepsin b	0.0886	0.6345	1
Plasmodium vivax	vivapain-2	0.0276	0.1349	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0276	0.1349	0.1349
Onchocerca volvulus		0.0276	0.1349	1
Toxoplasma gondii	cathepsin CPL	0.0276	0.1349	0.7602
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0886	0.6345	1
Brugia malayi	Trypsin family protein	0.0144	0.0272	0.0272
Onchocerca volvulus	Cathepsin L homolog	0.0276	0.1349	1
Trypanosoma cruzi	cysteine protease, putative	0.0154	0.0356	0.0394
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.0356	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1349	0.1349
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Giardia lamblia	Cathepsin B precursor	0.0323	0.174	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0272	0.0272
Echinococcus granulosus	cathepsin b	0.0886	0.6345	1
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.0356	0.1981
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0124	0.011	0.011
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Onchocerca volvulus		0.0276	0.1349	1
Echinococcus granulosus	cathepsin L	0.0154	0.0356	0.0499
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0886	0.6345	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0886	0.6345	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.0356	0.1506
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1349	0.1349
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Giardia lamblia	Cathepsin B precursor	0.0323	0.174	1
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0304	0.1584	0.1584
Loa Loa (eye worm)	fibroinase	0.0276	0.1349	0.1349
Entamoeba histolytica	cysteine proteinase, putative	0.0193	0.0672	0.4532
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0276	0.1349	0.2075
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Echinococcus multilocularis	cysteine protease	0.0276	0.1349	0.2075
Entamoeba histolytica	cysteine proteinase 2	0.0154	0.0356	0.1981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Echinococcus granulosus	cathepsin b	0.0886	0.6345	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0276	0.1349	0.7602
Loa Loa (eye worm)	hypothetical protein	0.0304	0.1584	0.1584
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0672	0.0672
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0276	0.1349	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Onchocerca volvulus		0.0276	0.1349	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0276	0.1349	0.1987
Loa Loa (eye worm)	ctsf protein	0.0276	0.1349	0.1349
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0886	0.6345	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0154	0.0356	0.0394
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0276	0.1349	0.7602
Echinococcus granulosus	cathepsin l1	0.0276	0.1349	0.2075
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0323	0.174	0.2614
Leishmania major	cathepsin L-like protease	0.0276	0.1349	0.7602
Brugia malayi	eukaryotic initiation factor 4A	0.0124	0.011	0.011
Plasmodium vivax	vivapain-3	0.0154	0.0356	0.1981
Trypanosoma cruzi	cysteine peptidase, putative	0.0276	0.1349	0.1987
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0886	0.6345	1
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0124	0.011	0.011
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Trypanosoma cruzi	cysteine peptidase, putative	0.0276	0.1349	0.1987
Entamoeba histolytica	cysteine protease, putative	0.0154	0.0356	0.1981
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0144	0.0272	0.0429
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.0356	0.1981
Echinococcus multilocularis	cathepsin L cysteine protease	0.0276	0.1349	0.2075
Onchocerca volvulus		0.0276	0.1349	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0276	0.1349	0.1987
Loa Loa (eye worm)	hypothetical protein	0.0193	0.0672	0.0672
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1349	0.7602
Schistosoma mansoni	cathepsin F (C01 family)	0.0276	0.1349	0.2126
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.0356	0.1506
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0323	0.174	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.0356	0.0394
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0144	0.0272	0.0429
Onchocerca volvulus	Cathepsin F homolog	0.0276	0.1349	1
Onchocerca volvulus		0.0144	0.0272	0.1307
Schistosoma mansoni	cathepsin F (C01 family)	0.0276	0.1349	0.2126

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.5821 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	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: CHEMBL1717289

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1484971