TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.181 | Formula: C15H13BrN2O
H donors: 0 H acceptors: 2 LogP: 3.66 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c2c1nc1cc(C)c(cc1n2)C)Br
InChi: 1S/C15H13BrN2O/c1-8-6-11-12(7-9(8)2)18-15-13(19-3)5-4-10(16)14(15)17-11/h4-7H,1-3H3
InChiKey: LIGRRYJVNIHWRV-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	NAD(P)H dehydrogenase, quinone 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	NAD(P)H dehydrogenase, quinone 2	231 aa	213 aa	26.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0695	0.0345
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0695	0.0345
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0695	0.1487
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0157	0.5389	0.8084
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2922	0.2922
Brugia malayi	Probable ClpP-like protease	0.0093	0.28	0.2895
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0695	0.0463
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0695	0.0345
Onchocerca volvulus		0.0041	0.0695	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0093	0.28	0.2895
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0093	0.28	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1918	0.5808
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.14	0.12
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0695	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2922	0.2922
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0649	0.029
Trichomonas vaginalis	esterase, putative	0.0041	0.0695	0.0695
Schistosoma mansoni	peptidase Clp (S14 family)	0.0093	0.28	0.3881
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0695	0.0345
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0157	0.5389	0.8084
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0093	0.28	1
Echinococcus multilocularis	geminin	0.0186	0.6569	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0695	0.0345
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2922	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.041	0.0082
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0157	0.5389	0.6029
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0157	0.5389	0.8084
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0157	0.5389	0.6029
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0695	0.1487
Entamoeba histolytica	hypothetical protein	0.0024	0	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0093	0.28	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.14	0.12
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0263	0.9683	1
Schistosoma mansoni	hypothetical protein	0.0186	0.6569	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.1918	0.6432
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.1918	0.2448
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0238	0.8668	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0695	0.0345
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2922	0.5
Brugia malayi	Pre-SET motif family protein	0.0238	0.8668	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0649	0.029
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0695	0.0345
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.1918	0.251
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.14	0.12
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0695	0.0463
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0093	0.28	0.3932
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1918	0.5808
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0695	0.0695
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0695	0.1487
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Schistosoma mansoni	hypothetical protein	0.0186	0.6569	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0093	0.28	0.3881
Onchocerca volvulus		0.0041	0.0695	0.0297
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0695	0.0695
Brugia malayi	beta-lactamase	0.0041	0.0695	0.0345
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.1918	0.5808
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	0.5
Brugia malayi	beta-lactamase family protein	0.0041	0.0695	0.0345
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0695	0.0541
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.041	0.0335
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.1918	0.1361
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0695	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0695	0.0345
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0157	0.5389	0.8084
Brugia malayi	beta-lactamase family protein	0.0041	0.0695	0.0345
Onchocerca volvulus		0.0041	0.0695	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Toxoplasma gondii	ABC1 family protein	0.0041	0.0695	0.1487
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0157	0.5389	0.81
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0695	0.0695
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0695	0.0695
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0024	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.14	0.12
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.1918	1
Echinococcus granulosus	peptidase Clp S14 family	0.0061	0.15	0.1838
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0695	0.0345
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.1918	0.2448
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0157	0.5389	0.81
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0061	0.15	0.0896
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0024	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0695	0.5
Echinococcus granulosus	geminin	0.0186	0.6569	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0061	0.15	0.0896
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.1949	0.1949
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0695	0.0463
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0695	0.0695
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2922	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.1918	0.2448
Trichomonas vaginalis	set domain proteins, putative	0.0271	1	1
Plasmodium vivax	SET domain protein, putative	0.0034	0.041	0.0335
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	1
Schistosoma mansoni	hypothetical protein	0.004	0.0649	0.0389
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2922	0.2922
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0157	0.5389	0.8084
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0061	0.15	0.4744
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0093	0.28	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2922	0.2922
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0093	0.28	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0061	0.15	0.1771

Activities

Activity type	Activity value	Assay description	Source	Reference
CD (binding)	= 1.83 uM	Induction of quinone reductase-1 activity in mouse Hepa-1c1c7 cells assessed as concentration required to double induction activity after 48 hrs by MTT assay	ChEMBL.	21105712
IC50 (binding)	= 11.3 uM	Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation	ChEMBL.	21105712
IC50 (functional)	= 48.9 uM	Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitrite production treated 30 mins before LPS challenge measured after 24 hrs by Griess method	ChEMBL.	21105712
Inhibition (binding)	= 42.7 %	Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) at 50 uM using MTT and NMeH as substrate assessed as formazan formation	ChEMBL.	21105712
Inhibition (functional)	= 51.9 %	Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitrite production at 50 uM treated 30 mins before LPS challenge measured after 24 hrs by Griess method	ChEMBL.	21105712

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: CHEMBL1802269

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 1084153