TDR Targets

Basic information

Technical information

TDR Targets ID: 650822
Name: 4-(4-methylpiperidin-1-yl)-5-nitrophthalonitr ile
MW: 270.287 | Formula: C14H14N4O2
H donors: 0 H acceptors: 4 LogP: 2.59 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCN(CC1)c1cc(C#N)c(cc1[N+](=O)[O-])C#N
InChi: 1S/C14H14N4O2/c1-10-2-4-17(5-3-10)13-6-11(8-15)12(9-16)7-14(13)18(19)20/h6-7,10H,2-5H2,1H3
InChiKey: HPPIBYQYJPIYMW-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

4-(4-methyl-1-piperidyl)-5-nitro-phthalonitrile
4-(4-methyl-1-piperidinyl)-5-nitrophthalonitrile
4-(4-methylpiperidin-1-yl)-5-nitro-phthalonitrile
SMR000164182
AK-918/13074140
ZINC04081542
Oprea1_761737
A2429/0102890
EU-0005621
4-nitro-5-(4-methyl-1-piperidinyl)phthalonitrile
MLS000545223

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.2444	0.2432
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0161	0.0292
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0779	0.0764
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0779	1
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0161	0.0292
Mycobacterium ulcerans	beta-lactamase	0.0041	0.0779	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.2444	0.7036
Echinococcus multilocularis	musashi	0.003	0.0466	0.0451
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0037	0.0667	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0779	0.123
Echinococcus granulosus	lamin dm0	0.003	0.0466	0.0451
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0231	0.6329	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.2444	0.2432
Brugia malayi	beta-lactamase family protein	0.0041	0.0779	0.2117
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.2444	0.2432
Brugia malayi	MH2 domain containing protein	0.0132	0.3447	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0779	0.123
Schistosoma mansoni	hypothetical protein	0.0357	1	1
Onchocerca volvulus		0.0041	0.0779	1
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0038	0.0693	0.1095
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0779	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0779	0.123
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.3447	0.5447
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0016	0.0025
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0779	0.2117
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.2444	0.2432
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0779	0.5
Echinococcus multilocularis	lamin	0.003	0.0466	0.0451
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0779	0.0328
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.2444	0.2074
Trichomonas vaginalis	esterase, putative	0.0041	0.0779	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0779	0.123
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.0667	0.8198
Brugia malayi	beta-lactamase family protein	0.0041	0.0779	0.2117
Schistosoma mansoni	rotamase	0.0038	0.0693	0.0238
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.0779	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.0779	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0231	0.6329	0.615
Toxoplasma gondii	ABC1 family protein	0.0041	0.0779	1
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0038	0.0693	0.1864
Echinococcus multilocularis	geminin	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0779	0.123
Onchocerca volvulus		0.0041	0.0779	1
Echinococcus multilocularis	lamin dm0	0.003	0.0466	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0029	0.045	0.0711
Leishmania major	hypothetical protein, conserved	0.0041	0.0779	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.2444	0.2074
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0037	0.0667	0.8198
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0466	0.1193
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0779	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0779	1
Brugia malayi	intermediate filament protein	0.003	0.0466	0.1193
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0466	0.0736
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0693	0.2321
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0779	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.2444	0.2074
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0779	0.0328
Brugia malayi	beta-lactamase	0.0041	0.0779	0.2117
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0779	1
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0037	0.0667	0.8198
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0779	0.123
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0259	0.7151	1
Schistosoma mansoni	hypothetical protein	0.0357	1	1
Brugia malayi	hypothetical protein	0.0106	0.2692	0.7768
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0779	0.123
Echinococcus granulosus	intermediate filament protein	0.003	0.0466	0.0451
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0779	0.0764
Trichomonas vaginalis	rotamase, putative	0.0038	0.0693	0.2321
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0779	0.123
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0231	0.6329	0.6323
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0062	0.0098
Loa Loa (eye worm)	CYP4Cod1	0.0019	0.0161	0.0254
Mycobacterium ulcerans	lipase LipD	0.0041	0.0779	1
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0779	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0161	0.0254
Echinococcus multilocularis	expressed protein	0.0038	0.0693	0.0678
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0779	1
Echinococcus granulosus	lamin	0.003	0.0466	0.0451
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0779	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0231	0.6329	0.6323
Echinococcus granulosus	expressed protein	0.0038	0.0693	0.0678
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0037	0.0667	0.8198
Loa Loa (eye worm)	hypothetical protein	0.003	0.0466	0.0736
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0779	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.2444	0.3861
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0466	0.0736
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.3447	0.5447
Onchocerca volvulus		0.0041	0.0779	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0779	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.0161	0.0254

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

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: CHEMBL1530691
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 650822