Detailed information for compound 328200

Basic information

Technical information
  • TDR Targets ID: 328200
  • Name: 6-phenyl-4-N,4-N-dipropyl-5,6,7,8-tetrahydrop teridine-2,4-diamine
  • MW: 326.439 | Formula: C18H26N6
  • H donors: 3 H acceptors: 2 LogP: 3.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(c1nc(N)nc2c1NC(CN2)c1ccccc1)CCC
  • InChi: 1S/C18H26N6/c1-3-10-24(11-4-2)17-15-16(22-18(19)23-17)20-12-14(21-15)13-8-6-5-7-9-13/h5-9,14,21H,3-4,10-12H2,1-2H3,(H3,19,20,22,23)
  • InChiKey: ZDDJPAWAMPLPBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-phenyl-N4,N4-dipropyl-5,6,7,8-tetrahydropteridine-2,4-diamine
  • (2-amino-6-phenyl-5,6,7,8-tetrahydropteridin-4-yl)-dipropyl-amine
  • 6-phenyl-N',N'-dipropyl-5,6,7,8-tetrahydropteridine-2,4-diamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii flavodoxin domain-containing protein 0.0013 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0013 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0027 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0013 0.0068 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 1 0.5
Leishmania major p450 reductase, putative 0.0027 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.0068 0.0068
Schistosoma mansoni steroid hormone receptor ad4bp 0.0013 0.0068 0.0068
Schistosoma mansoni thyroid hormone receptor 0.0013 0.0068 0.0068
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0027 1 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0017 0.2407 0.2355
Schistosoma mansoni retinoic acid receptor RXR 0.0013 0.0068 0.0068
Giardia lamblia Nitric oxide synthase, inducible 0.0024 0.7743 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0027 1 0.5
Echinococcus granulosus methionine synthase reductase 0.0017 0.2407 0.2355
Schistosoma mansoni NADPH flavin oxidoreductase 0.0014 0.0151 0.0151
Schistosoma mansoni nuclear hormone receptor 0.0013 0.0068 0.0068
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0027 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0027 1 0.5
Schistosoma mansoni coup transcription factor 0.0013 0.0068 0.0068
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0013 0.0068 0.0068
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0027 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0013 0.0068 0.5
Onchocerca volvulus 0.0013 0.0068 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0013 0.0068 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0017 0.2407 0.2407
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0013 0.0068 0.0068
Loa Loa (eye worm) FAD binding domain-containing protein 0.0027 1 1
Schistosoma mansoni thyroid hormone receptor 0.0013 0.0068 0.0068
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0027 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0013 0.0068 0.0068
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0027 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0027 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0013 0.0068 0.0068
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0027 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0027 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0013 0.0068 0.0068
Brugia malayi FAD binding domain containing protein 0.0017 0.2407 0.2355
Brugia malayi FAD binding domain containing protein 0.0027 1 1
Chlamydia trachomatis sulfite reductase 0.0017 0.2407 0.5
Trypanosoma cruzi p450 reductase, putative 0.0027 1 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0027 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0013 0.0068 0.0068
Echinococcus multilocularis methionine synthase reductase 0.0017 0.2407 0.2355
Giardia lamblia Hypothetical protein 0.0024 0.7743 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.72 uM Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min ChEMBL. 16033258
IC50 (binding) = 15.72 uM Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min ChEMBL. 16033258
IC50 (binding) = 48.14 uM Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min ChEMBL. 16033258
IC50 (binding) = 48.14 uM Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min ChEMBL. 16033258
IC50 (binding) = 229.8 uM Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min ChEMBL. 16033258
IC50 (binding) = 229.8 uM Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min ChEMBL. 16033258
Selectivity (binding) = 0.21 Selectivity for human Nitric oxide synthase-III and Nitric oxide synthase-II in presence of 2 uM H4Bip ChEMBL. 16033258
Selectivity (binding) = 1.15 Selectivity for human Nitric oxide synthase-III and Nitric oxide synthase-I in presence of 2 uM H4Bip ChEMBL. 16033258
Selectivity (binding) = 14.62 Selectivity for human Nitric oxide synthase-II and Nitric oxide synthase-I in presence of 2 uM H4Bip ChEMBL. 16033258

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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