TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.302 | Formula: C22H19BrN2O3
H donors: 2 H acceptors: 2 LogP: 4.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOc1ccc(cc1)c1[nH]c2c(c1C1=C(Br)C(=O)NC1=O)cccc2
InChi: 1S/C22H19BrN2O3/c1-2-3-12-28-14-10-8-13(9-11-14)20-17(15-6-4-5-7-16(15)24-20)18-19(23)22(27)25-21(18)26/h4-11,24H,2-3,12H2,1H3,(H,25,26,27)
InChiKey: QVQZKRPLFLBOOZ-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
Schistosoma mansoni	neuropeptide receptor	0.0171	0.3175	0.4329
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0128	0.0128
Brugia malayi	TAR-binding protein	0.0141	0.2556	0.5575
Brugia malayi	Bromodomain containing protein	0.0043	0.0494	0.0731
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0128	0.0128
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0052	0.069	0.069
Echinococcus multilocularis	zinc finger protein	0.0022	0.0059	0.0059
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0753	0.1027
Echinococcus multilocularis	G protein coupled receptor 139	0.0171	0.3175	0.3175
Echinococcus multilocularis	neuropeptide s receptor	0.0497	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0052	0.069	0.069
Echinococcus multilocularis	neuropeptide receptor	0.0171	0.3175	0.3175
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0297	0.0405
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.0694	0.0694
Echinococcus granulosus	geminin	0.037	0.7334	0.7334
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0667	0.0909
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0128	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0052	0.069	0.1527
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0052	0.069	0.1527
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.2556	0.3485
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0694	0.1535
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.2556	0.3485
Echinococcus multilocularis	geminin	0.037	0.7334	0.7334
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0667	0.0667
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0164	0.3036	0.6829
Onchocerca volvulus		0.0263	0.5107	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0141	0.2556	0.5743
Schistosoma mansoni	hypothetical protein	0.0052	0.069	0.0941
Brugia malayi	latrophilin 2 splice variant baaae	0.0112	0.195	0.4153
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0694	0.0946
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0667	0.0667
Schistosoma mansoni	hypothetical protein	0.0023	0.0083	0.0113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0667	0.0909
Echinococcus multilocularis	neuropeptide receptor A26	0.0497	1	1
Schistosoma mansoni	hypothetical protein	0.037	0.7334	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0667	0.0667
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0667	0.1137
Plasmodium vivax	SET domain protein, putative	0.0033	0.0297	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.2556	0.3485
Brugia malayi	Bromodomain containing protein	0.0083	0.1346	0.2734
Brugia malayi	Pre-SET motif family protein	0.0231	0.4439	1
Echinococcus granulosus	neuropeptide receptor	0.0171	0.3175	0.3175
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0052	0.069	0.069
Schistosoma mansoni	hypothetical protein	0.0052	0.069	0.0941
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0439	0.0439
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0439	0.0439
Brugia malayi	Latrophilin receptor protein 2	0.0052	0.069	0.1192
Onchocerca volvulus		0.0055	0.0753	0.0947
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.2556	0.3485
Schistosoma mansoni	tar DNA-binding protein	0.0141	0.2556	0.3485
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.4439	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1247	0.2786
Echinococcus granulosus	tumor protein p63	0.0375	0.7454	0.7454
Loa Loa (eye worm)	hypothetical protein	0.0164	0.3036	0.6829
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.226	0.5076
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0495	0.1087
Loa Loa (eye worm)	TAR-binding protein	0.0141	0.2556	0.5743
Loa Loa (eye worm)	RNA binding protein	0.0141	0.2556	0.5743
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0052	0.069	0.1192
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0667	0.1474
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0694	0.0946
Schistosoma mansoni	hypothetical protein	0.037	0.7334	1
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0083	0.0156
Brugia malayi	RNA binding protein	0.0141	0.2556	0.5575
Echinococcus multilocularis	GPCR, family 2	0.0052	0.069	0.069
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.0991	0.0991
Echinococcus multilocularis	tumor protein p63	0.0375	0.7454	0.7454
Trichomonas vaginalis	set domain proteins, putative	0.0263	0.5107	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0272	0.0272
Echinococcus granulosus	tar DNA binding protein	0.0141	0.2556	0.2556
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0667	0.0909
Brugia malayi	Pre-SET motif family protein	0.0033	0.0297	0.027
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0297	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0667	0.0667
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.0991	0.0991
Schistosoma mansoni	hypothetical protein	0.0052	0.069	0.0941
Echinococcus granulosus	zinc finger protein	0.0022	0.0059	0.0059
Schistosoma mansoni	hypothetical protein	0.0052	0.069	0.0941
Brugia malayi	RNA recognition motif domain containing protein	0.0141	0.2556	0.5575
Schistosoma mansoni	bromodomain containing protein	0.007	0.1074	0.1464
Echinococcus granulosus	neuropeptide receptor A26	0.0497	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0297	0.0405
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0164	0.3036	0.6704
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0052	0.069	0.069
Brugia malayi	MH2 domain containing protein	0.0127	0.226	0.4882
Echinococcus granulosus	GPCR family 2	0.0052	0.069	0.069
Schistosoma mansoni	hypothetical protein	0.0112	0.195	0.2659
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0753	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0045	0.055	0.1211
Schistosoma mansoni	zinc finger protein	0.0022	0.0059	0.008
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.226	0.5076
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.0694	0.0694
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0297	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0112	0.195	0.4375
Echinococcus multilocularis	tar DNA binding protein	0.0141	0.2556	0.2556
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0164	0.3036	0.6704
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0595	0.1312

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antibacterial activity against Escherichia coli after 24 hrs by broth microdilution method	ChEMBL.	17624634
Activity (functional)		Antibacterial activity against Candida albicans after 24 hrs by broth microdilution method	ChEMBL.	17624634

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: CHEMBL515172

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1220175