TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 243.1 | Formula: C9H11BrN2O
H donors: 1 H acceptors: 1 LogP: 2.42 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C=CC[n+]1cccc(c1)/C=N/O.[Br-]
InChi: 1S/C9H10N2O.BrH/c1-2-5-11-6-3-4-9(8-11)7-10-12;/h2-4,6-8H,1,5H2;1H/b10-7+;
InChiKey: WGNGZFPMVKKSSW-HCUGZAAXSA-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
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.044	0.2655	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0029	0.4422
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0113	1
Schistosoma mansoni	hypothetical protein	0.0195	0.1161	0.3974
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0113	0.0349
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.0029	0.0018
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0077	0.6421
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0012	0.1738
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0484	0.2923	0.2915
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0077	0.0263
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0113	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0012	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0071	0.6071
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0047	0.0178
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0029	0.0101
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0484	0.2923	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0012	0.004
Loa Loa (eye worm)	hypothetical protein	0.001	0.0029	0.0101
Trichomonas vaginalis	DNA helicase recq, putative	0.0013	0.0047	0.344
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0113	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0012	0.0546
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0484	0.2923	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0188	0.0604
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0012	0.0546
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0113	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0071	0.6071
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0029	0.0061
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.0029	0.5
Loa Loa (eye worm)	oxidoreductase	0.0007	0.0012	0.004
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0068	0.8621
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0077	0.5
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.0047	0.2514
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0077	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0188	1
Schistosoma mansoni	acetyl-CoA synthetase	0.0007	0.0012	0.004
Echinococcus granulosus	geminin	0.0195	0.1161	0.395
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0115	0.0355
Echinococcus multilocularis	geminin	0.0195	0.1161	0.1151
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0113	0.0384
Entamoeba histolytica	hypothetical protein	0.0036	0.0188	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0012	0.1738
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0113	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0115	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0115	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0188	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0113	0.0387
Schistosoma mansoni	hypothetical protein	0.0195	0.1161	0.3974
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0012	0.0044
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0113	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1342	0.4591
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0067	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0113	0.6033
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0484	0.2923	1
Echinococcus granulosus	vesicular acetylcholine transporter	0.0484	0.2923	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0077	0.6617
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0029	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0077	0.0263
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0012	0.0546
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.0029	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0077	0.0263
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0012	0.0546
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0188	0.0176
Loa Loa (eye worm)	hypothetical protein	0.012	0.0702	0.2402
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0012	0.0044
Entamoeba histolytica	hypothetical protein	0.0036	0.0188	1
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0115	0.0393
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0029	0.4422
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0012	0.0044
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0.000000000024773	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0188	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0012	0.004
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0077	0.0263
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0097	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.0029	0.0061
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0113	1
Brugia malayi	hypothetical protein	0.0036	0.0188	0.0604
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0012	0.0546
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0188	0.0642
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0115	0.0103
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0012	0.0546
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.044	0.2655	0.908
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0012	0.1738
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0047	0.0134
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0012	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0071	0.6071
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0012	0.004
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0113	0.0387
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0113	0.6033
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.0029	0.0018
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0113	0.0349
Schistosoma mansoni	DNA helicase recq5	0.001	0.0029	0.0101
Loa Loa (eye worm)	hypothetical protein	0.044	0.2655	0.9083
Onchocerca volvulus		0.0024	0.0113	0.0349
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.0029	0.2087
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0012	0.0044
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0115	0.0355
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0113	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0071	0.6071
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0012	0.0546
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0084	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0113	0.0387
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0113	1
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0007	0.0012	0.0618
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0113	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0012	0.0546
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0077	0.7611
Leishmania major	C-8 sterol isomerase-like protein	0.044	0.2655	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0077	0.0263
Trypanosoma brucei	C-8 sterol isomerase, putative	0.044	0.2655	1
Schistosoma mansoni	DNA helicase recq1	0.001	0.0029	0.0101
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0113	0.6033
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0047	0.0134
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0113	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0113	0.0349
Schistosoma mansoni	vesicular acetylcholine transporter	0.0484	0.2923	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0113	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0113	0.0384
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0113	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0012	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0012	0.004

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0 %	Reactivation of 10 uM paraoxon inhibited AChE in rat brain homogenate	ChEMBL.	18676153
Activity (binding)	= 0 %	Reactivation of 10 uM tabun inhibited AChE in rat brain homogenate	ChEMBL.	18676153
Activity (binding)	= 0 %	Reactivation of 1000 uM paraoxon inhibited AChE in rat brain homogenate	ChEMBL.	18676153
Activity (binding)	= 1 %	Reactivation of 1000 uM tabun inhibited AChE in rat brain homogenate	ChEMBL.	18676153

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: CHEMBL443446

Bibliographic References

No literature references available for this target.

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Detailed information for compound 949120