Detailed information for compound 1072829

Basic information

Technical information
  • TDR Targets ID: 1072829
  • Name: N'-[1-(3-pyrrolidin-1-ylpropyl)indol-6-yl]thi ophene-2-carboximidamide
  • MW: 352.496 | Formula: C20H24N4S
  • H donors: 1 H acceptors: 0 LogP: 3.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(c1cccs1)Nc1ccc2c(c1)n(CCCN1CCCC1)cc2
  • InChi: 1S/C20H24N4S/c21-20(19-5-3-14-25-19)22-17-7-6-16-8-13-24(18(16)15-17)12-4-11-23-9-1-2-10-23/h3,5-8,13-15H,1-2,4,9-12H2,(H2,21,22)
  • InChiKey: DDHBYBSCEWKJLW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N'-[1-(3-pyrrolidin-1-ylpropyl)indol-6-yl]thiophene-2-carboxamidine
  • N'-[1-(3-1-pyrrolidinylpropyl)-6-indolyl]-2-thiophenecarboxamidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 3 (endothelial cell) Starlite/ChEMBL No references
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL No 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
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.3417 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 0.4188 0.3086
Leishmania major p450 reductase, putative 0.0059 0.4188 0.4188
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.003 0.0808 0.0808
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.4188 0.4188
Schistosoma mansoni tar DNA-binding protein 0.0075 0.6038 0.5707
Schistosoma mansoni tar DNA-binding protein 0.0075 0.6038 0.5707
Loa Loa (eye worm) hypothetical protein 0.0034 0.1354 0.1354
Schistosoma mansoni tar DNA-binding protein 0.0075 0.6038 0.5707
Chlamydia trachomatis sulfite reductase 0.0037 0.1594 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.4188 0.4188
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0808 0.1929
Giardia lamblia Hypothetical protein 0.0052 0.3417 1
Schistosoma mansoni tar DNA-binding protein 0.0075 0.6038 0.5707
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 0.4188 0.4188
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0808 0.1929
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0808 0.0808
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0808 0.0808
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.1594 0.1594
Brugia malayi flavodoxin family protein 0.0059 0.4188 0.4188
Brugia malayi RNA binding protein 0.0075 0.6038 0.6038
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0808 0.1929
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0808 0.0808
Brugia malayi FAD binding domain containing protein 0.0037 0.1594 0.1594
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0823 0.0056
Brugia malayi TAR-binding protein 0.0075 0.6038 0.6038
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.3182 0.3182
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.1594 0.0891
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 0.4188 0.4188
Toxoplasma gondii phosphofructokinase PFKII 0.003 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.4188 0.4188
Trypanosoma cruzi p450 reductase, putative 0.0059 0.4188 0.4188
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1354 0.1354
Trichomonas vaginalis sulfite reductase, putative 0.0059 0.4188 0.4188
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0808 0.1929
Loa Loa (eye worm) RNA binding protein 0.0075 0.6038 0.6038
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0808 0.0808
Loa Loa (eye worm) TAR-binding protein 0.0075 0.6038 0.6038
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.6038 0.6038
Leishmania major cytochrome P450 reductase, putative 0.0052 0.3417 0.3417
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.3182 0.3182
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.003 0.0808 0.0808
Schistosoma mansoni cytochrome P450 reductase 0.0059 0.4188 0.3703
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0052 0.3417 0.3417
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.3182 0.3182
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 0.4188 1
Echinococcus granulosus tar DNA binding protein 0.0075 0.6038 0.5287
Trichomonas vaginalis 6-phosphofructokinase, putative 0.003 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.005 0.3182 0.3182
Schistosoma mansoni tar DNA-binding protein 0.0075 0.6038 0.5707
Brugia malayi FAD binding domain containing protein 0.0059 0.4188 0.4188
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 0.4188 0.4188
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.4188 0.4188
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 0.4188 0.3086
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 0.4188 0.4188
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0808 0.0808
Toxoplasma gondii phosphofructokinase domain-containing protein 0.003 0.0808 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 0.4188 0.3086
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 0.4188 0.4188
Toxoplasma gondii 6-phosphofructokinase 0.003 0.0808 1
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0808 0.0808
Echinococcus multilocularis tar DNA binding protein 0.0075 0.6038 0.5287
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 0.4188 0.3086
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.4188 0.4188
Schistosoma mansoni hypothetical protein 0.0034 0.1354 0.0632
Plasmodium falciparum nitric oxide synthase, putative 0.0059 0.4188 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.6038 0.6038
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.3417 0.8159

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1970 nM Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 11200 nM BindingDB_Patents: Enzyme Assay. Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS). 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

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.