TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.379 | Formula: C22H26BrN5
H donors: 2 H acceptors: 2 LogP: 5.8 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(C1CCC(CC1)Nc1nc(Nc2cccc(c2)Br)c2c(n1)cccc2)C
InChi: 1S/C22H26BrN5/c1-28(2)18-12-10-16(11-13-18)25-22-26-20-9-4-3-8-19(20)21(27-22)24-17-7-5-6-15(23)14-17/h3-9,14,16,18H,10-13H2,1-2H3,(H2,24,25,26,27)
InChiKey: YBLDWLYBHUVECK-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	nicotinic acetylcholine receptor beta 1 subunit	0.0099	0.4379	0.5466
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0136	0.8011	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0099	0.4379	0.4379
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0099	0.4379	0.4379
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0099	0.4379	1
Brugia malayi	Cation transporter family protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0099	0.4379	0.4379
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0099	0.4379	1
Brugia malayi	Cation transporter family protein	0.0099	0.4379	1
Onchocerca volvulus		0.0099	0.4379	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0157	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0099	0.4379	1
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0099	0.4379	1
Loa Loa (eye worm)	LGC-31 protein	0.0099	0.4379	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0099	0.4379	0.5466
Onchocerca volvulus		0.0099	0.4379	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0099	0.4379	0.5466
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0099	0.4379	1
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0099	0.4379	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0099	0.4379	0.4379
Echinococcus multilocularis	glycine receptor subunit beta	0.0099	0.4379	0.4379
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0099	0.4379	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0099	0.4379	0.4379
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0099	0.4379	0.5466
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0099	0.4379	0.5466
Onchocerca volvulus		0.0099	0.4379	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0099	0.4379	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0099	0.4379	0.4379
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0157	1	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0157	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0099	0.4379	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Entamoeba histolytica	hypothetical protein	0.0053	0	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0099	0.4379	0.5466
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0099	0.4379	0.4379
Echinococcus granulosus	glycine receptor subunit beta	0.0099	0.4379	0.5466
Onchocerca volvulus		0.0099	0.4379	1
Echinococcus granulosus	protoporphyrinogen oxidase	0.0136	0.8011	1
Onchocerca volvulus		0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Echinococcus granulosus	glycine receptor subunit beta	0.0099	0.4379	0.5466
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0099	0.4379	0.4379
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0099	0.4379	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Brugia malayi	Cation transporter family protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Onchocerca volvulus	Putative nachr subunit	0.0099	0.4379	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0099	0.4379	0.5466
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0157	1	0.5
Echinococcus multilocularis	nAChR subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0099	0.4379	0.5466
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0099	0.4379	0.4379
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.4379	1
Schistosoma mansoni	nAChR subunit	0.0099	0.4379	0.4379
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0099	0.4379	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0099	0.4379	0.5466
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0099	0.4379	1
Loa Loa (eye worm)	ACC-1 protein	0.0099	0.4379	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0099	0.4379	0.5466
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0099	0.4379	0.5466
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0099	0.4379	0.4379
Loa Loa (eye worm)	ACC-1 protein	0.0099	0.4379	1
Onchocerca volvulus		0.0099	0.4379	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0099	0.4379	0.4379
Echinococcus granulosus	nAChR subunit	0.0099	0.4379	0.5466
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0099	0.4379	0.4379
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0099	0.4379	0.4379
Brugia malayi	excitatory GABA receptor EXP-1A	0.0099	0.4379	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0099	0.4379	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MST (functional)	= -0.1 day	Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg	ChEMBL.	7009867
MST (functional)	= -0.1 day	Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg	ChEMBL.	7009867
MST (functional)	ND 0 day	Antimalarial effect measured in trophozoite induced P. berghei mice at dose of 320 mg/kg after sc administration.	ChEMBL.	7009867
MST (functional)	0 day	Antimalarial effect measured against trophozoite induced Plasmodium berghei in mice at dosage of 80 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	0 day	Antimalarial effect measured against trophozoite induced P. berghei in mice at dosage of 20 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	ND 0 day	Antimalarial effect against trophozoite-induced Plasmodium berghei in mice.	ChEMBL.	7009867
MST (functional)	= 0.7 day	Antimalarial effect against trophozoite-induced Plasmodium berghei in mice at dosage of 640 mg/kg after subcutaneous administration.	ChEMBL.	7009867
MST (functional)	= 0.7 day	Antimalarial effect against trophozoite induced Plasmodium berghei in mice at dosage of 160 mg/kg after subcutaneous administration.	ChEMBL.	7009867
MST (functional)	= 0.7 day	Antimalarial effect against trophozoite-induced Plasmodium berghei in mice at dosage of 640 mg/kg after subcutaneous administration.	ChEMBL.	7009867
MST (functional)	= 0.7 day	Antimalarial effect against trophozoite induced Plasmodium berghei in mice at dosage of 160 mg/kg after subcutaneous administration.	ChEMBL.	7009867
Ratio (functional)	ND 0	The ratio of SD90 of the quinine hydrocloride, to the SD90 of the test substance for the Dose of mg/kg	ChEMBL.	7009867

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: CHEMBL284457

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 39995