Detailed information for compound 321726

Basic information

Technical information
  • TDR Targets ID: 321726
  • Name: 2-methyl-3,4-dihydro-2H-pyrrol-5-amine
  • MW: 98.1463 | Formula: C5H10N2
  • H donors: 1 H acceptors: 0 LogP: -0.48 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCC(=N1)N
  • InChi: 1S/C5H10N2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)
  • InChiKey: DDQFWSHGBVMBEM-UHFFFAOYSA-N  

Network

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Synonyms

  • (5-methyl-1-pyrrolin-2-yl)amine
  • 5-methyl-4,5-dihydro-3H-pyrrol-2-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
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.4858 0.4293
Echinococcus granulosus histone deacetylase 6 0.0126 0.8574 0.8395
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 0.4858 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0126 0.8574 1
Loa Loa (eye worm) histone deacetylase 7A 0.0126 0.8574 1
Schistosoma mansoni histone deacetylase 4 5 0.0126 0.8574 0.8574
Trypanosoma brucei histone deacetylase 4 0.0126 0.8574 1
Giardia lamblia Hypothetical protein 0.0081 0.3745 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.3745 0.6018
Loa Loa (eye worm) histone deacetylase 3 0.0065 0.2063 0.1274
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.1113 0.1113
Echinococcus multilocularis histone deacetylase 6 0.0126 0.8574 0.8395
Trypanosoma cruzi histone deacetylase, putative 0.0126 0.8574 1
Echinococcus multilocularis histone deacetylase 8 0.0065 0.2063 0.1069
Echinococcus granulosus histone deacetylase 1 0.0065 0.2063 0.1069
Loa Loa (eye worm) histone deacetylase 1 0.0065 0.2063 0.1274
Echinococcus multilocularis histone deacetylase 6 0.0139 1 1
Loa Loa (eye worm) histone deacetylase 0.0126 0.8574 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.4858 0.4214
Echinococcus multilocularis histone deacetylase 0.0126 0.8574 0.8395
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.4858 0.4858
Leishmania major p450 reductase, putative 0.0091 0.4858 0.4293
Brugia malayi Histone deacetylase family protein 0.0126 0.8574 1
Trypanosoma brucei histone deacetylase, putative 0.0126 0.8574 1
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.3745 1
Plasmodium falciparum histone deacetylase, putative 0.0126 0.8574 1
Schistosoma mansoni histone deacetylase hda2 0.0139 1 1
Trypanosoma cruzi p450 reductase, putative 0.0091 0.4858 0.4293
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.4858 0.4293
Loa Loa (eye worm) hypothetical protein 0.0074 0.3004 0.2535
Leishmania major histone deacetylase, putative 0.0126 0.8574 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.4858 0.4293
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.4858 0.4293
Echinococcus granulosus histone deacetylase 7 0.0126 0.8574 0.8395
Schistosoma mansoni histone deacetylase 4 5 0.0126 0.8574 0.8574
Echinococcus multilocularis histone deacetylase 3 0.0065 0.2063 0.1069
Echinococcus granulosus histone deacetylase 0.0126 0.8574 0.8395
Echinococcus multilocularis histone deacetylase 7 0.0126 0.8574 0.8395
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.4858 0.4293
Echinococcus multilocularis histone deacetylase 1 0.0065 0.2063 0.1069
Leishmania major cytochrome P450 reductase, putative 0.0081 0.3745 0.2583
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.4858 0.4293
Brugia malayi Histone deacetylase family protein 0.0126 0.8574 1
Brugia malayi flavodoxin family protein 0.0091 0.4858 0.502
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.4858 0.4293
Echinococcus multilocularis histone deacetylase 6 0.0126 0.8574 0.8395
Schistosoma mansoni histone deacetylase 0.0065 0.2063 0.2063
Chlamydia trachomatis sulfite reductase 0.0056 0.1113 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.4858 0.4214
Plasmodium vivax histone deacetylase, putative 0.0126 0.8574 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.4858 0.4293
Loa Loa (eye worm) histone deacetylase 11 0.0065 0.2063 0.1274
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.4858 0.4214
Onchocerca volvulus Histone deacetylase 10 homolog 0.0065 0.2063 0.5
Echinococcus granulosus histone deacetylase 3 0.0065 0.2063 0.1069
Loa Loa (eye worm) hypothetical protein 0.0065 0.2063 0.1274
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.4858 0.502
Loa Loa (eye worm) hypothetical protein 0.0061 0.1578 0.0623
Leishmania major histone deacetylase, putative 0.0126 0.8574 1
Brugia malayi Histone deacetylase 1 0.0065 0.2063 0.1274
Loa Loa (eye worm) hypothetical protein 0.0091 0.4858 0.502
Entamoeba histolytica histone deacetylase, putative 0.0065 0.2063 0.5
Brugia malayi histone deacetylase 11 0.0065 0.2063 0.1274
Schistosoma mansoni histone deacetylase 1 2 3 0.0065 0.2063 0.2063
Brugia malayi histone deacetylase 3 (HD3) 0.0065 0.2063 0.1274
Trypanosoma brucei histone deacetylase 3 0.0126 0.8574 1
Plasmodium falciparum histone deacetylase 2 0.0126 0.8574 1
Echinococcus granulosus histone deacetylase 6 0.0126 0.8574 0.8395
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.4858 0.4293
Toxoplasma gondii histone deacetylase HDAC1 0.0126 0.8574 1
Brugia malayi FAD binding domain containing protein 0.0091 0.4858 0.502
Trypanosoma cruzi histone deacetylase, putative 0.0126 0.8574 1
Brugia malayi histone deacetylase 1 (HD1) 0.0065 0.2063 0.1274
Schistosoma mansoni histone deacetylase hda2 0.0065 0.2063 0.2063
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.4858 1
Echinococcus granulosus histone deacetylase 8 0.0065 0.2063 0.1069
Plasmodium vivax histone deacetylase 2, putative 0.0126 0.8574 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.4858 0.4214
Loa Loa (eye worm) hypothetical protein 0.0065 0.2063 0.1274
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.3745 0.2583
Schistosoma mansoni histone deacetylase 0.0065 0.2063 0.2063
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.4858 0.4293

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Inhibitory activity against Inducible nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 1.3 uM Inhibitory activity against Inducible nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 1.9 uM Inhibitory activity against Endothelial nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 1.9 uM Inhibitory activity against Endothelial nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 3.1 uM Inhibitory activity against Neuronal nitric oxide synthase ChEMBL. 15357988
IC50 (binding) = 3.1 uM Inhibitory activity against Neuronal nitric oxide synthase ChEMBL. 15357988
Ratio (binding) = 1.4 uM Ratio between Endothelial nitric oxide synthase and Inducible nitric oxide synthase ChEMBL. 15357988
Ratio (binding) = 1.4 uM Ratio between Endothelial nitric oxide synthase and Inducible nitric oxide synthase ChEMBL. 15357988
Ratio (binding) = 2.3 uM Ratio between Neuronal 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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