TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 261.116 | Formula: C9H13BrN2O2
H donors: 1 H acceptors: 1 LogP: 1.57 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1ON=C(C1)Br)NC1CCCC1
InChi: 1S/C9H13BrN2O2/c10-8-5-7(14-12-8)9(13)11-6-3-1-2-4-6/h6-7H,1-5H2,(H,11,13)
InChiKey: SIDAYDSDUHYNRD-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
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0027	0.0059	0.0059
Echinococcus granulosus	Cyclin dependent kinase 2 associated protein	0.0264	0.144	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0809	0.0809
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0058	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0019	0.0019
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0027	0.0059	0.0059
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0027	0.0059	0.0407
Echinococcus granulosus	NDR protein kinase	0.0027	0.0059	0.0407
Echinococcus granulosus	protein kinase C gamma type	0.0073	0.0326	0.2262
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.0415	0.0415
Schistosoma mansoni	atypical protein kinase C	0.0042	0.0148	0.0148
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0058	1
Schistosoma mansoni	serine/threonine protein kinase	0.0021	0.0024	0.0024
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0027	0.0059	0.0407
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0027	0.0059	0.0407
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0058	1
Brugia malayi	protein kinase C II.	0.0043	0.0156	0.0132
Brugia malayi	MH2 domain containing protein	0.0135	0.0693	0.067
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0965	0.0965
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0027	0.0059	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0058	0.0034
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.006	0.0251	0.0251
Loa Loa (eye worm)	hypothetical protein	0.002	0.0019	0.0019
Entamoeba histolytica	protein kinase, putative	0.0027	0.0059	1
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0058	0.0058
Schistosoma mansoni	serine/threonine protein kinase	0.0043	0.0156	0.0156
Echinococcus granulosus	serine:threonine protein kinase N2	0.0027	0.0059	0.0407
Echinococcus multilocularis	protein kinase c epsilon type	0.0043	0.0156	0.1084
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0059	0.0034
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0059	0.0059
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0027	0.0059	0.0407
Loa Loa (eye worm)	hypothetical protein	0.002	0.0019	0.0019
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0021	0.0024	0.0024
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0058	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0058	1
Schistosoma mansoni	serine/threonine kinase	0.0027	0.0059	0.0059
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Onchocerca volvulus		0.0155	0.0809	0.5617
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0027	0.0059	0.0407
Echinococcus multilocularis	protein kinase c iota type	0.0042	0.0148	0.1027
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0898	0.0898
Schistosoma mansoni	protein kinase C mu	0.0021	0.0024	0.0024
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0027	0.0059	0.0407
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0021	0.0024	0.0024
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0058	0.0034
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0058	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0019	0.0019
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0027	0.0059	0.0059
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Echinococcus multilocularis	Cyclin dependent kinase 2 associated protein	0.0264	0.144	1
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0051	0.0202	0.0202
Onchocerca volvulus	Diphthamide biosynthesis protein 7 homolog	0.0264	0.144	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0027	0.0059	0.0407
Loa Loa (eye worm)	hypothetical protein	0.002	0.0019	0.0019
Toxoplasma gondii	AGC kinase	0.0027	0.0059	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.0693	0.0693
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0058	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0027	0.0059	0.0407
Schistosoma mansoni	deleted in oral cancer 1/cdk2-associated protein-like	0.0264	0.144	0.144
Echinococcus granulosus	RNA directed DNA polymerase	0.0044	0.0161	0.1121
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0058	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0027	0.0059	0.0034
Echinococcus granulosus	Protein kinase C brain isozyme	0.0088	0.0415	0.2883
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0058	1
Schistosoma mansoni	serine/threonine protein kinase	0.0021	0.0024	0.0024
Schistosoma mansoni	serine/threonine protein kinase	0.1731	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0059	0.0059
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Entamoeba histolytica	protein kinase, putative	0.0027	0.0059	1
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0019	0.5
Echinococcus granulosus	protein kinase c iota type	0.0042	0.0148	0.1027
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Entamoeba histolytica	protein kinase, putative	0.0027	0.0059	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0027	0.0059	0.0059
Echinococcus multilocularis	geminin	0.0192	0.1024	0.7109
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0809	0.0809
Echinococcus granulosus	geminin	0.0192	0.1024	0.7109
Brugia malayi	hypothetical protein	0.0863	0.4935	0.4923
Brugia malayi	Hr1 repeat family protein	0.0027	0.0059	0.0034
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0021	0.0024	0.0169
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0058	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0058	0.0058
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0059	0.0059
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0044	0.0161	0.1121
Onchocerca volvulus		0.0027	0.0058	0.0404
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.0693	0.0693
Echinococcus multilocularis	serine threonine protein kinase	0.0073	0.0326	0.2262
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0058	0.0058
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0058	1
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0019	0.5
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0027	0.0059	0.0059
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0058	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0058	0.5
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0809	0.0809
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0059	0.0034
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.0415	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0161	0.0161
Entamoeba histolytica	protein kinase, putative	0.0027	0.0059	1
Echinococcus granulosus	protein kinase c epsilon type	0.0043	0.0156	0.1084
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0059	0.0034
Schistosoma mansoni	hypothetical protein	0.0192	0.1024	0.1024
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0019	0.139
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0088	0.0415	0.2883
Loa Loa (eye worm)	hypothetical protein	0.0264	0.144	0.144
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0059	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0058	1
Brugia malayi	Protein kinase c protein 2	0.0067	0.0292	0.0268
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0044	0.0161	0.1121
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0027	0.0059	0.0059
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0021	0.0024	0.0169
Schistosoma mansoni	hypothetical protein	0.0192	0.1024	0.1024
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0058	0.5
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0058	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0027	0.0059	0.0407
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0043	0.0156	0.0156
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0027	0.0059	0.0059
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.1731	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	< 15 %	Inhibition of Dengue virus serotype 2 NS2B-NS3 protease at 50 uM	ChEMBL.	25148591
Inhibition (binding)	< 15 %	Inhibition of West Nile virus NS2B-NS3 protease at 50 uM	ChEMBL.	25148591
Inhibition (binding)	< 15 %	Inhibition of Bovine thrombin using Boc-Val-Pro-Arg-AMC as substrate compound preincubated at 25 uM for 15 mins by fluorescence assay	ChEMBL.	25148591
Inhibition (binding)	< 15 %	Inhibition of human MetAP at 25 uM after 20 mins by HPLC analysis	ChEMBL.	25148591

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: CHEMBL3334606

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 930753