TDR Targets

Basic information

Technical information

TDR Targets ID: 456431
Name: 4-N-[[3-(aminomethyl)phenyl]methyl]-2-N-[(2-c hlorophenyl)methyl]-5-nitropyrimidine-2,4-dia mine
MW: 398.846 | Formula: C19H19ClN6O2
H donors: 3 H acceptors: 4 LogP: 3.69 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NCc1cccc(c1)CNc1nc(ncc1[N+](=O)[O-])NCc1ccccc1Cl
InChi: 1S/C19H19ClN6O2/c20-16-7-2-1-6-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-5-3-4-13(8-14)9-21/h1-8,12H,9-11,21H2,(H2,22,23,24,25)
InChiKey: DSTNHNFVDNKYGF-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

N4-[[3-(aminomethyl)phenyl]methyl]-N2-[(2-chlorophenyl)methyl]-5-nitro-pyrimidine-2,4-diamine
N4-[[3-(aminomethyl)phenyl]methyl]-N2-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
[3-(aminomethyl)benzyl]-[2-[(2-chlorobenzyl)amino]-5-nitro-pyrimidin-4-yl]amine
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-5-nitro-pyrimidine-2,4-diamine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase C, theta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502

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
Schistosoma mansoni	nuclear receptor nhr-48	0.0032	0.0662	0.2229
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0069	0.2968	1
Onchocerca volvulus		0.0167	0.9181	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0069	0.2968	0.2708
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0032	0.0662	0.2229
Brugia malayi	nuclear receptor NHR-67	0.0032	0.0662	0.2229
Brugia malayi	Nuclear hormone receptor E75	0.0032	0.0662	0.2229
Brugia malayi	ecdysteroid receptor	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor E75	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0909	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0032	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0069	0.2968	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0032	0.0662	0.2229
Brugia malayi	Steroid receptor seven-up type 2	0.0069	0.2968	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0036	0.0909	0.3061
Brugia malayi	Nuclear hormone receptor-like 1	0.0036	0.0909	0.3061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0069	0.2968	0.2968
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0069	0.2968	1
Brugia malayi	nuclear receptor NHR-88	0.0069	0.2968	1
Echinococcus multilocularis	FTZ F1 alpha	0.0069	0.2968	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.9181	0.9181
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Onchocerca volvulus	Bile acid receptor homolog	0.0069	0.2968	0.2708
Loa Loa (eye worm)	DR-78	0.0032	0.0662	0.0662
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0909	0.0909
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0032	0.0662	0.0662
Brugia malayi	nuclear receptor RXR	0.0036	0.0909	0.3061
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0069	0.2968	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0069	0.2968	0.2968
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0032	0.0662	0.2229
Brugia malayi	photoreceptor-specific nuclear receptor	0.0069	0.2968	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0069	0.2968	0.2968
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Schistosoma mansoni	retinoic acid receptor RXR	0.0069	0.2968	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Brugia malayi	nuclear hormone receptor family member odr-7	0.0032	0.0662	0.2229
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0032	0.0662	0.2229
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0069	0.2968	1
Brugia malayi	hypothetical protein	0.0036	0.0909	0.3061
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0069	0.2968	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0032	0.0662	0.2229
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0069	0.2968	1
Brugia malayi	steroid hormone receptor	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0032	0.0662	0.2229
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0069	0.2968	1
Brugia malayi	ecdysone receptor	0.0032	0.0662	0.2229
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0032	0.0662	0.2229
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.9181	0.9181
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.0662	0.2229
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0069	0.2968	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0069	0.2968	1
Brugia malayi	nuclear hormone receptor	0.0069	0.2968	1
Schistosoma mansoni	nuclear hormone receptor	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0069	0.2968	1
Schistosoma mansoni	zinc finger protein	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0069	0.2968	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0032	0.0662	0.0662
Brugia malayi	hypothetical protein	0.0032	0.0662	0.2229
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0069	0.2968	1
Brugia malayi	nuclear receptor NHR-88	0.0032	0.0662	0.2229
Loa Loa (eye worm)	steroid hormone receptor	0.0069	0.2968	0.2968
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0036	0.0909	0.3061
Brugia malayi	conserved hypotetical protein	0.0032	0.0662	0.2229
Schistosoma mansoni	nuclear receptor	0.0032	0.0662	0.2229
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0069	0.2968	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0069	0.2968	0.2968
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0032	0.0662	0.2229
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.0662	0.2229
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0032	0.0662	0.2229
Schistosoma mansoni	thyroid hormone receptor	0.0069	0.2968	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0909	0.0909
Echinococcus granulosus	FTZ F1 alpha	0.0069	0.2968	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0069	0.2968	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0032	0.0662	0.2229
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0069	0.2968	0.2968
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0069	0.2968	0.2708
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0069	0.2968	1
Onchocerca volvulus		0.0069	0.2968	0.2708
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0032	0.0662	0.2229
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0069	0.2968	1
Brugia malayi	nuclear hormone receptor	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0069	0.2968	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0069	0.2968	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0069	0.2968	0.2968
Schistosoma mansoni	thyroid hormone receptor	0.0069	0.2968	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0032	0.0662	0.2229
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0069	0.2968	1
Brugia malayi	nuclear receptor RXR	0.0032	0.0662	0.2229
Brugia malayi	hypothetical protein	0.0032	0.0662	0.2229
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0069	0.2968	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0036	0.0909	0.3061
Schistosoma mansoni	coup transcription factor	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2968	0.2968
Brugia malayi	Nuclear hormone receptor-like 1	0.0036	0.0909	0.3061
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0909	0.0909
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0036	0.0909	0.3061
Loa Loa (eye worm)	hypothetical protein	0.0176	0.976	0.976
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.0662	0.2229
Schistosoma mansoni	RAR-like nuclear receptor	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0069	0.2968	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0069	0.2968	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Brugia malayi	tailless protein	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0909	0.0909
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0069	0.2968	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0036	0.0909	0.0909
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.0662	0.2229
Echinococcus granulosus	nuclear receptor nhr 48	0.0032	0.0662	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0662	0.0662
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0069	0.2968	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0069	0.2968	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0069	0.2968	0.2968
Schistosoma mansoni	nuclear receptor	0.0032	0.0662	0.2229
Brugia malayi	hypothetical protein	0.0036	0.0909	0.3061
Loa Loa (eye worm)	hypothetical protein	0.0167	0.9181	0.9181

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibition of PKCtheta by FP assay	ChEMBL.	17055721
IC50 (binding)	= 0.2 uM	Inhibition of PKCtheta by FP assay	ChEMBL.	17055721

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: 10092312

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 456431