TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.258 | Formula: C18H19BrN2O4
H donors: 1 H acceptors: 2 LogP: 2.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)C(c1nc2c(n1C)ccc(c2)Br)O
InChi: 1S/C18H19BrN2O4/c1-21-13-6-5-11(19)9-12(13)20-18(21)16(22)10-7-14(23-2)17(25-4)15(8-10)24-3/h5-9,16,22H,1-4H3
InChiKey: CPVDKDAKQHQRDY-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
Echinococcus granulosus	mitogen activated protein kinase	0.0109	0.3849	1
Giardia lamblia	Kinase, CMGC MAPK	0.0109	0.3849	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0109	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0865	0.0865
Schistosoma mansoni	serine/threonine protein kinase	0.0109	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0865	0.0865
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1352	0.1352
Onchocerca volvulus		0.0038	0.0865	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0109	0.3849	1
Brugia malayi	beta-lactamase	0.0038	0.0865	0.0865
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0109	0.3849	1
Trichomonas vaginalis	CMGC family protein kinase	0.0109	0.3849	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0109	0.3849	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0865	0.5
Onchocerca volvulus		0.0038	0.0865	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0109	0.3849	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1352	0.3514
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0109	0.3849	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0865	0.2248
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0865	0.5
Echinococcus granulosus	mitogen activated protein kinase 3	0.0109	0.3849	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0865	0.0865
Trypanosoma brucei	protein kinase, putative	0.0109	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0865	0.0865
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1352	0.3514
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0865	0.5
Brugia malayi	MAP kinase sur-1	0.0109	0.3849	0.3849
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0109	0.3849	0.3849
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0865	0.0865
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0865	0.0865
Mycobacterium ulcerans	lipase LipD	0.0038	0.0865	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1352	0.3514
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1352	0.3514
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0244	0.9468	1
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0865	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0865	0.5
Brugia malayi	beta-lactamase family protein	0.0038	0.0865	0.0865
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1352	0.3514
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0865	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0109	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0865	0.0865
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0109	0.3849	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1352	0.1352
Trichomonas vaginalis	CMGC family protein kinase	0.0109	0.3849	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0865	0.0865
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0865	0.0865
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0109	0.3849	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1352	0.3514
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1352	0.3514
Trichomonas vaginalis	CMGC family protein kinase	0.0109	0.3849	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0865	0.2248
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0865	0.2248
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0109	0.3849	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0865	0.2248
Brugia malayi	beta-lactamase family protein	0.0038	0.0865	0.0865
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0865	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.0109	0.3849	1
Onchocerca volvulus		0.0038	0.0865	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10000 nM	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hrs by XTT assay	ChEMBL.	23470139

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23470139

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: CHEMBL2326652

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1725855