TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 620.537 | Formula: C31H34BrN5O4
H donors: 2 H acceptors: 4 LogP: 4.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OCC1CN(c2c1c1ccccc1c(c2)N)C(=O)/C=C/c1ccc(cc1)C[N+](Cc1ccc(n1C)[N+](=O)[O-])(C)C.[Br-]
InChi: 1S/C31H34N5O4.BrH/c1-33-24(13-14-29(33)35(39)40)19-36(2,3)18-22-10-8-21(9-11-22)12-15-30(38)34-17-23(20-37)31-26-7-5-4-6-25(26)27(32)16-28(31)34;/h4-16,23,37H,17-20,32H2,1-3H3;1H/q+1;/p-1/b15-12+;
InChiKey: VIVIGKXBMBHGLA-JRUHLWALSA-M

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
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.0565
Onchocerca volvulus		0.0245	0.328	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Toxoplasma gondii	hypothetical protein	0.0052	0.0609	0.166
Brugia malayi	Glycosyl hydrolases family 18 protein	0.0023	0.021	0.057
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0088	0.1108	0.3329
Brugia malayi	Chitin binding Peritrophin-A domain containing protein	0.0019	0.0153	0.0395
Schistosoma mansoni	hypothetical protein	0.0223	0.2975	0.2975
Loa Loa (eye worm)	chitinase I	0.0154	0.2028	0.6151
Onchocerca volvulus	Putative endochitinase	0.0154	0.2028	0.5995
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0168	0.2225	1
Echinococcus granulosus	Glycoside hydrolase chitinase domain containing protein 1	0.0023	0.021	0.021
Echinococcus multilocularis	Glycoside hydrolase, chitinase domain containing protein 1	0.0023	0.021	0.021
Echinococcus multilocularis	dnaJ subfamily B	0.0433	0.5885	0.5885
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Mycobacterium ulcerans	chitinase/cellulase	0.0131	0.1713	0.7463
Brugia malayi	endochitinase	0.0173	0.2285	0.6942
Onchocerca volvulus	Putative endochitinase	0.0173	0.2285	0.6817
Schistosoma mansoni	hypothetical protein	0.0088	0.1108	0.1108
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0245	0.328	1
Plasmodium vivax	hypothetical protein, conserved	0.0245	0.328	1
Echinococcus multilocularis	Carboxy terminal domain RNA polymerase II	0.0013	0.0077	0.0077
Loa Loa (eye worm)	chitin binding Peritrophin-A domain-containing protein	0.0019	0.0153	0.039
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0058	0.0692	0.192
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.032	0.4318	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.032	0.4318	1
Onchocerca volvulus		0.003	0.0316	0.0522
Plasmodium falciparum	chitinase	0.0023	0.021	0.0413
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0245	0.328	0.328
Brugia malayi	Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1	0.0013	0.0077	0.0164
Schistosoma mansoni	hypothetical protein	0.0433	0.5885	0.5885
Schistosoma mansoni	cpg binding protein	0.0032	0.034	0.034
Loa Loa (eye worm)	hypothetical protein	0.0245	0.328	1
Plasmodium falciparum	conserved protein, unknown function	0.0245	0.328	1
Onchocerca volvulus	Putative endochitinase	0.0023	0.021	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0077	0.0158
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0065	0.0788	0.0788
Brugia malayi	Chitin binding Peritrophin-A domain containing protein	0.0019	0.0153	0.0395
Brugia malayi	Glycosyl hydrolases family 18 protein	0.0023	0.021	0.057
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.032	0.4318	1
Giardia lamblia	Nuclear LIM interactor-interacting factor 1	0.0013	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Echinococcus granulosus	CTD small phosphatase protein like	0.0013	0.0077	0.0077
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0316	0.0892
Loa Loa (eye worm)	cuticular endochitinase	0.0154	0.2028	0.6151
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0026	0.0026
Schistosoma mansoni	apoptosis regulator bax	0.0088	0.1108	0.1108
Brugia malayi	Chitin binding Peritrophin-A domain containing protein	0.0019	0.0153	0.0395
Onchocerca volvulus	Putative endochitinase	0.0173	0.2285	0.6817
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.0517	0.1038
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0245	0.328	0.328
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0088	0.1108	0.1108
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0151	0.1988	0.4507
Entamoeba histolytica	chitinase, putative	0.0154	0.2028	1
Brugia malayi	endochitinase	0.0154	0.2028	0.6153
Echinococcus granulosus	cpg binding protein	0.0032	0.034	0.034
Onchocerca volvulus	Putative endochitinase	0.0154	0.2028	0.5995
Loa Loa (eye worm)	apoptosis regulator protein	0.0088	0.1108	0.3326
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0088	0.1108	0.1108
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Onchocerca volvulus	Putative endochitinase	0.0173	0.2285	0.6817
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.0565
Loa Loa (eye worm)	chitin binding Peritrophin-A domain-containing protein	0.0019	0.0153	0.039
Echinococcus multilocularis	cpg binding protein	0.0032	0.034	0.034
Echinococcus granulosus	dnaJ subfamily B	0.0433	0.5885	0.5885
Trichomonas vaginalis	chitinase, putative	0.0023	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0245	0.328	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1108	0.3326
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.0517	0.1038
Schistosoma mansoni	hypothetical protein	0.0088	0.1108	0.1108
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.0517	0.1038
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0151	0.1988	0.4507
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0088	0.1108	0.1108
Toxoplasma gondii	hypothetical protein	0.0245	0.328	1
Loa Loa (eye worm)	glycosyl hydrolase family 18 protein	0.0023	0.021	0.0565
Echinococcus multilocularis	microtubule associated protein 2	0.0731	1	1
Schistosoma mansoni	hypothetical protein	0.0088	0.1108	0.1108
Schistosoma mansoni	microtubule-associated protein tau	0.0731	1	1
Brugia malayi	CXXC zinc finger family protein	0.003	0.0316	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Schistosoma mansoni	cpg binding protein	0.003	0.0316	0.0316
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.0517	0.1038
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0151	0.1988	0.4507
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0088	0.1108	0.1108
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Leishmania major	mitochondrial DNA polymerase beta	0.032	0.4318	1
Onchocerca volvulus		0.0245	0.328	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1713	0.5186
Brugia malayi	Endochitinase	0.0173	0.2285	0.6942
Echinococcus multilocularis		0.0013	0.0077	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0153	0.039
Loa Loa (eye worm)	microfilarial chitinase	0.015	0.1971	0.5976
Schistosoma mansoni	cpg binding protein	0.0032	0.034	0.034
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0055	0.0653	0.1359
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0026	0.0026
Plasmodium vivax	chitinase	0.0023	0.021	0.0413
Brugia malayi	Chitin binding Peritrophin-A domain containing protein	0.0019	0.0153	0.0395
Brugia malayi	Endochitinase	0.0023	0.021	0.057
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0088	0.1108	0.1108
Brugia malayi	hypothetical protein	0.0023	0.021	0.057
Leishmania major	chitinase	0.0154	0.2028	0.4599
Schistosoma mansoni	nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if)	0.0013	0.0077	0.0077
Mycobacterium ulcerans	chitinase/cellulase	0.0131	0.1713	0.7463
Schistosoma mansoni	chitinase	0.0023	0.021	0.021
Schistosoma mansoni	hypothetical protein	0.0245	0.328	0.328
Mycobacterium ulcerans	hypothetical protein	0.0168	0.2225	1
Schistosoma mansoni	nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if)	0.0013	0.0077	0.0077
Schistosoma mansoni	hypothetical protein	0.0013	0.0075	0.0075
Onchocerca volvulus	Putative chitinase	0.0023	0.021	0.0182
Brugia malayi	hypothetical protein	0.0023	0.021	0.057
Echinococcus granulosus	Carboxy terminal domain RNA polymerase II	0.0013	0.0077	0.0077
Trypanosoma brucei	RNA helicase, putative	0.0223	0.2975	0.6833
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0075	0.0152
Entamoeba histolytica	hypothetical protein, conserved	0.0023	0.021	0.0679

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 18.8 %	Induction of weight loss in C3H/HeN mouse at 37.8 umol/kg, ip after 60 days (Rvb = 31.5 +/- 8.2 %)	ChEMBL.	22200344
Activity (functional)	= 23.7 %	Induction of weight loss in C3H/HeN mouse at 12.6 umol/kg, ip after 60 days (Rvb = 18.8 +/- 1.8 %)	ChEMBL.	22200344

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: CHEMBL1940704

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1591160