TDR Targets

Basic information

Technical information

TDR Targets ID: 321725
Name: 3-methyl-3,4-dihydro-2H-pyrrol-5-amine
MW: 98.1463 | Formula: C5H10N2
H donors: 1 H acceptors: 0 LogP: -0.45 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC1CC(=NC1)N
InChi: 1S/C5H10N2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3,(H2,6,7)
InChiKey: IAGJRVCMUDBZSN-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-methyl-1-pyrrolin-2-yl)amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nitric oxide synthase 2, inducible	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 3 (endothelial cell)	Starlite/ChEMBL	References
Homo sapiens	nitric oxide synthase 1 (neuronal)	Starlite/ChEMBL	References

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 cruzi	methylthioadenosine phosphorylase, putative	0.0165	0.1057	1
Schistosoma mansoni	uridine phosphorylase	0.1174	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Trichomonas vaginalis	conserved hypothetical protein	0.0165	0.1057	1
Brugia malayi	FAD binding domain containing protein	0.0091	0.0402	0.0313
Toxoplasma gondii	phosphorylase family protein	0.0165	0.1057	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0165	0.1057	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0091	0.0402	0.0313
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0165	0.1057	0.5
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0165	0.1057	0.0974
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0165	0.1057	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Plasmodium falciparum	purine nucleoside phosphorylase	0.0165	0.1057	1
Toxoplasma gondii	phosphorylase family protein	0.0165	0.1057	0.5
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0165	0.1057	0.5
Entamoeba histolytica	hypothetical protein	0.0165	0.1057	0.5
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0165	0.1057	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0165	0.1057	0.0974
Schistosoma mansoni	purine nucleoside phosphorylase	0.0165	0.1057	0.1057
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0165	0.1057	1
Chlamydia trachomatis	AMP nucleosidase	0.0165	0.1057	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0091	0.0402	0.0313
Mycobacterium leprae	probable uridine phosphorylase	0.1174	1	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0091	0.0402	0.0313
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0091	0.0402	0.1233
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0165	0.1057	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Mycobacterium tuberculosis	Hypothetical protein	0.0165	0.1057	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0165	0.1057	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0165	0.1057	0.1057
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0165	0.1057	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0165	0.1057	0.0974
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Brugia malayi	flavodoxin family protein	0.0091	0.0402	0.0313
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0165	0.1057	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0165	0.1057	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0402	0.0313
Loa Loa (eye worm)	uridine phosphorylase	0.1174	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0091	0.0402	0.0402
Treponema pallidum	uridine phosphorylase (udp)	0.0165	0.1057	0.5
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0165	0.1057	0.0974
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0165	0.1057	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0165	0.1057	0.1057
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0165	0.1057	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0056	0.0092	0.0092
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0165	0.1057	0.5
Schistosoma mansoni	uridine phosphorylase	0.1174	1	1
Trichomonas vaginalis	sulfite reductase, putative	0.0091	0.0402	0.1233
Trichomonas vaginalis	conserved hypothetical protein	0.0165	0.1057	1
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0165	0.1057	0.5
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0165	0.1057	0.5
Treponema pallidum	pfs protein (pfs)	0.0165	0.1057	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0165	0.1057	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Leishmania major	nucleoside phosphorylase-like protein	0.0165	0.1057	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Echinococcus granulosus	uridine phosphorylase 1	0.1174	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0165	0.1057	0.1057
Echinococcus multilocularis	uridine phosphorylase 1	0.1174	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0165	0.1057	0.5
Leishmania major	p450 reductase, putative	0.0091	0.0402	0.1233
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0165	0.1057	1
Brugia malayi	MTAP	0.0165	0.1057	0.0974
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0165	0.1057	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0165	0.1057	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Giardia lamblia	UPL-1	0.0165	0.1057	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0165	0.1057	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0165	0.1057	0.0974
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0165	0.1057	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0091	0.0402	0.0313
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0165	0.1057	0.5
Schistosoma mansoni	purine nucleoside phosphorylase	0.0165	0.1057	0.1057
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0091	0.0402	0.0313
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0165	0.1057	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0165	0.1057	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0091	0.0402	0.1233
Trypanosoma brucei	uridine phosphorylase	0.0165	0.1057	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibitory activity against Inducible nitric oxide synthase	ChEMBL.	15357988
IC50 (binding)	= 0.2 uM	Inhibitory activity against Inducible nitric oxide synthase	ChEMBL.	15357988
IC50 (binding)	= 0.8 uM	Inhibitory activity against Neuronal nitric oxide synthase	ChEMBL.	15357988
IC50 (binding)	= 0.8 uM	Inhibitory activity against Neuronal nitric oxide synthase	ChEMBL.	15357988
IC50 (binding)	= 2.6 uM	Inhibitory activity against Endothelial nitric oxide synthase	ChEMBL.	15357988
IC50 (binding)	= 2.6 uM	Inhibitory activity against Endothelial nitric oxide synthase	ChEMBL.	15357988
Ratio (binding)	= 0.3 uM	Ratio between Neuronal nitric oxide synthase and Inducible nitric oxide synthase	ChEMBL.	15357988
Ratio (binding)	= 13 uM	Ratio between Endothelial nitric oxide synthase and Inducible nitric oxide synthase	ChEMBL.	15357988
Ratio (binding)	= 13 uM	Ratio between Endothelial nitric oxide synthase and Inducible nitric oxide synthase	ChEMBL.	15357988

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: CHEMBL183012
PubChem: 15887953

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 321725