Detailed information for compound 322687

Basic information

Technical information
  • TDR Targets ID: 322687
  • Name: 3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-amine
  • MW: 112.173 | Formula: C6H12N2
  • H donors: 1 H acceptors: 0 LogP: 0.12 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1C(C)CN=C1N
  • InChi: 1S/C6H12N2/c1-4-3-8-6(7)5(4)2/h4-5H,3H2,1-2H3,(H2,7,8)
  • InChiKey: YVPMIGCVKYQACC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3,4-dimethyl-1-pyrrolin-2-yl)amine

Targets

Known targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.017 0.1073 1
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Schistosoma mansoni purine nucleoside phosphorylase 0.017 0.1073 0.1073
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.017 0.1073 0.1061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0014 0.0014
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.0396 0.1166
Echinococcus multilocularis purine nucleoside phosphorylase 0.017 0.1073 0.1061
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.0095 0.0082
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.0396 0.0383
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.0396 0.1166
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.017 0.1073 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.017 0.1073 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Echinococcus multilocularis purine nucleoside phosphorylase 0.017 0.1073 0.1061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0014 0.0014
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0014 0.0014
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Schistosoma mansoni purine nucleoside phosphorylase 0.017 0.1073 0.1073
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.0095 0.0095
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.017 0.1073 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.017 0.1073 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.017 0.1073 1
Echinococcus multilocularis uridine phosphorylase 1 0.1208 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.0396 0.0383
Schistosoma mansoni uridine phosphorylase 0.1208 1 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.017 0.1073 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.017 0.1073 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.017 0.1073 0.5
Leishmania major p450 reductase, putative 0.0091 0.0396 0.1166
Trichomonas vaginalis conserved hypothetical protein 0.017 0.1073 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Entamoeba histolytica hypothetical protein 0.017 0.1073 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.017 0.1073 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0396 0.0383
Schistosoma mansoni methylthioadenosine phosphorylase 0.017 0.1073 0.1073
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Trypanosoma brucei uridine phosphorylase 0.017 0.1073 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.017 0.1073 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.017 0.1073 1
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.017 0.1073 1
Giardia lamblia UPL-1 0.017 0.1073 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.017 0.1073 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.017 0.1073 0.1061
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.017 0.1073 1
Brugia malayi FAD binding domain containing protein 0.0056 0.0095 0.0082
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.017 0.1073 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.0396 0.0383
Trichomonas vaginalis conserved hypothetical protein 0.017 0.1073 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.017 0.1073 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.017 0.1073 0.1073
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.0396 0.0383
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.0396 0.1166
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.017 0.1073 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.0396 0.0383
Echinococcus multilocularis purine nucleoside phosphorylase 0.017 0.1073 0.1061
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.017 0.1073 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Toxoplasma gondii phosphorylase family protein 0.017 0.1073 1
Treponema pallidum pfs protein (pfs) 0.017 0.1073 0.5
Treponema pallidum uridine phosphorylase (udp) 0.017 0.1073 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0006 0.0006
Toxoplasma gondii Purine nucleoside phosphorylase 0.017 0.1073 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.017 0.1073 0.5
Toxoplasma gondii phosphorylase family protein 0.017 0.1073 1
Echinococcus granulosus methionine synthase reductase 0.0056 0.0095 0.0082
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.017 0.1073 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.017 0.1073 0.1061
Plasmodium vivax purine nucleoside phosphorylase, putative 0.017 0.1073 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.017 0.1073 0.1061
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.017 0.1073 1
Leishmania major nucleoside phosphorylase-like protein 0.017 0.1073 1
Schistosoma mansoni uridine phosphorylase 0.1208 1 1
Mycobacterium leprae probable uridine phosphorylase 0.1208 1 1
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.017 0.1073 1
Brugia malayi MTAP 0.017 0.1073 0.1061
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.0396 0.0396
Echinococcus multilocularis purine nucleoside phosphorylase 0.017 0.1073 0.1061
Trypanosoma cruzi nucleoside phosphorylase, putative 0.017 0.1073 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.017 0.1073 0.1073
Echinococcus granulosus purine nucleoside phosphorylase 0.017 0.1073 0.1061
Chlamydia trachomatis AMP nucleosidase 0.017 0.1073 1
Brugia malayi FAD binding domain containing protein 0.0091 0.0396 0.0383
Mycobacterium tuberculosis Hypothetical protein 0.017 0.1073 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.017 0.1073 0.5
Loa Loa (eye worm) uridine phosphorylase 0.1208 1 1
Brugia malayi flavodoxin family protein 0.0091 0.0396 0.0383
Echinococcus granulosus uridine phosphorylase 1 0.1208 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.017 0.1073 0.5
Echinococcus multilocularis methionine synthase reductase 0.0056 0.0095 0.0082
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.017 0.1073 0.1061
Leishmania major methylthioadenosine phosphorylase, putative 0.017 0.1073 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.017 0.1073 0.1061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.61 uM Inhibitory activity against Neuronal nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 0.61 uM Inhibitory activity against Neuronal nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 1.2 uM Inhibitory activity against Inducible nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 1.2 uM Inhibitory activity against Inducible nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 8.7 uM Inhibitory activity against Endothelial nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 8.7 uM Inhibitory activity against Endothelial nitric oxide synthase ChEMBL. 15357988
Ratio (binding) = 0.5 uM Ratio between Neuronal nitric oxide synthase and Inducible nitric oxide synthase ChEMBL. 15357988
Ratio (binding) = 7.2 uM Ratio between Endothelial nitric oxide synthase and Inducible nitric oxide synthase ChEMBL. 15357988
Ratio (binding) = 7.2 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

Bibliographic References

1 literature reference was collected for this gene.

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