TDR Targets

Basic information

Technical information

TDR Targets ID: 73966
Name: 9-[(4-chloro-2-nitrophenyl)methyl]-N,N-dimeth yl-2-(trifluoromethyl)purin-6-amine
MW: 400.743 | Formula: C15H12ClF3N6O2
H donors: 0 H acceptors: 5 LogP: 3.48 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Cn1cnc2c1nc(nc2N(C)C)C(F)(F)F
InChi: 1S/C15H12ClF3N6O2/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(7-20-11)6-8-3-4-9(16)5-10(8)25(26)27/h3-5,7H,6H2,1-2H3
InChiKey: UVXWCLVZYWGBDW-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

9-[(4-chloro-2-nitro-phenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
9-[(4-chloro-2-nitrophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)-6-purinamine
[9-(4-chloro-2-nitro-benzyl)-2-(trifluoromethyl)purin-6-yl]-dimethyl-amine
AIDS-209474
AIDS209474
[9-(4-Chloro-2-nitro-benzyl)-2-trifluoromethyl-9H-purin-6-yl]-dimethyl-amine

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 brucei	Casein kinase II	0.0157	1	1
Onchocerca volvulus		0.012	0.6374	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.012	0.6374	0.6374
Onchocerca volvulus		0.0065	0.0916	0.1438
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.012	0.6374	0.6374
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.012	0.6374	0.6374
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.012	0.6374	0.6374
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0065	0.0916	0.0916
Echinococcus granulosus	glycine receptor subunit alpha 1	0.012	0.6374	0.6374
Onchocerca volvulus		0.012	0.6374	1
Plasmodium vivax	unspecified product	0.0157	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	Csnk2b protein	0.0085	0.2963	0.2963
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0065	0.0916	0.0916
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Entamoeba histolytica	casein kinase, putative	0.0157	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Echinococcus granulosus	nAChR subunit	0.0065	0.0916	0.0916
Echinococcus multilocularis	nAChR subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Onchocerca volvulus		0.012	0.6374	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.012	0.6374	0.6374
Schistosoma mansoni	casein kinase II beta subunit	0.0085	0.2963	0.2963
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Leishmania major	casein kinase II, putative	0.0157	1	1
Brugia malayi	Cation transporter family protein	0.012	0.6374	0.6374
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.012	0.6374	0.6374
Echinococcus multilocularis	nAChR subunit	0.0065	0.0916	0.0916
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.012	0.6374	0.6374
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Echinococcus granulosus	nAChR subunit	0.012	0.6374	0.6374
Echinococcus multilocularis	glycine receptor subunit beta	0.012	0.6374	0.6374
Brugia malayi	Cation transporter family protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0085	0.2963	0.4648
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Onchocerca volvulus		0.012	0.6374	1
Echinococcus granulosus	casein kinase ii subunit alpha	0.0157	1	1
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.0157	1	1
Giardia lamblia	Kinase, CMGC CK2	0.0157	1	1
Loa Loa (eye worm)	ACC-1 protein	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0065	0.0916	0.0916
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.012	0.6374	0.6374
Onchocerca volvulus		0.0065	0.0916	0.1438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.012	0.6374	0.6374
Brugia malayi	Csnk2b protein	0.0085	0.2963	0.2963
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0085	0.2963	0.2253
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.012	0.6374	0.6374
Echinococcus granulosus	glycine receptor subunit alpha 1	0.012	0.6374	0.6374
Echinococcus granulosus	glycine receptor subunit beta	0.012	0.6374	0.6374
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.012	0.6374	0.6374
Onchocerca volvulus	Putative nachr subunit	0.012	0.6374	1
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0085	0.2963	0.4648
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.0157	1	1
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.012	0.6374	0.6374
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Plasmodium falciparum	casein kinase 2, alpha subunit	0.0157	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Onchocerca volvulus		0.012	0.6374	1
Brugia malayi	Cation transporter family protein	0.012	0.6374	0.6374
Echinococcus granulosus	glycine receptor subunit beta	0.012	0.6374	0.6374
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.012	0.6374	0.6374
Loa Loa (eye worm)	ACC-1 protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Echinococcus granulosus	glycine receptor subunit alpha 1	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.012	0.6374	0.6374
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0065	0.0916	0.0916
Trypanosoma cruzi	casein kinase II, putative	0.0157	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.012	0.6374	0.6374
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.012	0.6374	0.6374
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0916	0.0916
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.012	0.6374	0.6374
Schistosoma mansoni	nAChR subunit	0.012	0.6374	0.6374
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0085	0.2963	0.2253
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0065	0.0916	0.0916
Trichomonas vaginalis	CMGC family protein kinase	0.0157	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.012	0.6374	0.6374
Loa Loa (eye worm)	LGC-31 protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.6374	0.6374
Schistosoma mansoni	protein kinase	0.0157	1	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.012	0.6374	0.6374
Echinococcus granulosus	casein kinase ii subunit beta	0.0085	0.2963	0.2963
Echinococcus multilocularis	casein kinase ii subunit alpha	0.0157	1	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.012	0.6374	0.6374
Echinococcus multilocularis	glycine receptor subunit beta	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0065	0.0916	0.0916
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.012	0.6374	0.6374
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.012	0.6374	0.6374
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.6374	0.6374
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.012	0.6374	0.6374
Echinococcus multilocularis	casein kinase ii subunit beta	0.0085	0.2963	0.2963
Loa Loa (eye worm)	GABA receptor subunit	0.0065	0.0916	0.0916
Toxoplasma gondii	CMGC kinase, CK2 family	0.0157	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.012	0.6374	0.6374
Schistosoma mansoni	neurotransmitter gated ion channel	0.0065	0.0916	0.0916
Loa Loa (eye worm)	hypothetical protein	0.012	0.6374	0.6374
Entamoeba histolytica	protein kinase domain containing protein	0.0157	1	1
Onchocerca volvulus		0.012	0.6374	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0085	0.2963	0.2253

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.53 uM	Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay using monolayers of M-HeLa cells	ChEMBL.	2547069

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

PubChem: 5271765

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 73966