Detailed information for compound 926449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.681 | Formula: C27H29N5O2S2
  • H donors: 3 H acceptors: 0 LogP: 3.92 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC[C@H](OCc1cccc(c1)NC(=N)c1cccs1)COCc1cccc(c1)NC(=N)c1cccs1
  • InChi: 1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
  • InChiKey: KEUPBLDQGUHFOB-QHCPKHFHSA-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
Mus musculus nitric oxide synthase 2, inducible Starlite/ChEMBL References
Bos taurus Nitric-oxide synthase, endothelial 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
Brugia malayi FAD binding domain containing protein 0.0091 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Chlamydia trachomatis sulfite reductase 0.0056 0.2407 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0151 0.0151
Giardia lamblia Hypothetical protein 0.0081 0.7743 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 1 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0091 1 0.5
Trypanosoma cruzi p450 reductase, putative 0.0091 1 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.7743 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 1 0.5
Leishmania major p450 reductase, putative 0.0091 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0091 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.2407 0.2407
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 1 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0091 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14.7 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 59 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 4730 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 8110 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 12440 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 16680 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 0.0147 uM Inhibition of rat nNOS using L-arginine substrate ChEMBL. 25149509
Ki (binding) = 4.73 uM Inhibition of mouse macrophage iNOS using L-arginine substrate ChEMBL. 25149509
Ki (binding) = 16.68 uM Inhibition of bovine eNOS using L-arginine substrate ChEMBL. 25149509

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.

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