Detailed information for compound 1784225

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.439 | Formula: C18H27N5O2
  • H donors: 3 H acceptors: 2 LogP: 0.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(COC[C@H]([C@@H](OCc2cc(C)cc(n2)N)C)N)nc(c1)N
  • InChi: 1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16+/m0/s1
  • InChiKey: BGQWILAWEWZMTG-XJKSGUPXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Nitric-oxide synthase, endothelial Starlite/ChEMBL References
Mus musculus nitric oxide synthase 2, inducible Starlite/ChEMBL References
Rattus norvegicus Nitric-oxide synthase, brain 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
Echinococcus granulosus methionine synthase reductase 0.0056 0.1332 0.4367
Giardia lamblia Hypothetical protein 0.0081 0.254 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.3051 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.254 0.2328
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.3051 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.3051 0.3543
Leishmania major p450 reductase, putative 0.0091 0.3051 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.1332 0.1547
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.034 0.1114
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.3051 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1491 0.5
Brugia malayi hypothetical protein 0.0036 0.034 0.0395
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.034 0.1114
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.3051 0.2853
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.0787 0.5281
Loa Loa (eye worm) hypothetical protein 0.0091 0.3051 0.3543
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 0.3051 1
Echinococcus multilocularis methionine synthase reductase 0.0056 0.1332 0.4367
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.3051 1
Brugia malayi Pre-SET motif family protein 0.0205 0.8611 1
Entamoeba histolytica hypothetical protein 0.0036 0.034 1
Schistosoma mansoni diflavin oxidoreductase 0.0045 0.0787 0.2581
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.3051 1
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.254 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0822 0.2693
Brugia malayi flavodoxin family protein 0.0091 0.3051 0.3543
Brugia malayi flavodoxin family protein 0.0035 0.0277 0.0321
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 0.2066 0.24
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.3051 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.3051 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.3051 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.3051 1
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.254 0.8326
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1491 0.4887
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1491 0.4887
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.3051 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.3051 1
Brugia malayi Cytochrome P450 family protein 0.0071 0.2066 0.24
Chlamydia trachomatis sulfite reductase 0.0056 0.1332 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.3051 1
Loa Loa (eye worm) flavodoxin family protein 0.0035 0.0277 0.0321
Leishmania major cytochrome P450 reductase, putative 0.0081 0.254 0.8159
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.1332 0.4367
Treponema pallidum flavodoxin 0.0035 0.0277 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.034 0.1114
Entamoeba histolytica hypothetical protein 0.0036 0.034 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.3051 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1491 0.4378
Trypanosoma cruzi p450 reductase, putative 0.0091 0.3051 1
Brugia malayi FAD binding domain containing protein 0.0056 0.1332 0.1547
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.0787 0.5281
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.3051 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1491 0.4887
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1491 1
Entamoeba histolytica hypothetical protein 0.0036 0.034 1
Brugia malayi FAD binding domain containing protein 0.0091 0.3051 0.3543
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.8611 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.034 0.1114
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.3051 1
Entamoeba histolytica hypothetical protein 0.0036 0.034 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1491 0.4887
Trichomonas vaginalis set domain proteins, putative 0.0233 1 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0277 0.0907

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 384 nM Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay ChEMBL. 23993333
Ki (binding) = 10996 nM Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay ChEMBL. 23993333
Ki (binding) = 17673 nM Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay ChEMBL. 23993333

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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