Detailed information for compound 1828799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.588 | Formula: C24H22N4S2
  • H donors: 2 H acceptors: 0 LogP: 6.01 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(c1cccs1)Nc1cccc(c1)CCc1cccc(c1)NC(=N)c1cccs1
  • InChi: 1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
  • InChiKey: MNMWXAHXXVXJBB-UHFFFAOYSA-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
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 0.0027 0.0689 0.0689
Schistosoma mansoni cytochrome P450 reductase 0.0027 0.0689 0.057
Leishmania major cytochrome P450 reductase, putative 0.0024 0.0562 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Brugia malayi flavodoxin family protein 0.0027 0.0689 0.0689
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0027 0.0689 0.0439
Leishmania major p450 reductase, putative 0.0027 0.0689 1
Onchocerca volvulus 0.0251 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0027 0.0689 0.0439
Plasmodium falciparum nitric oxide synthase, putative 0.0027 0.0689 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0689 1
Schistosoma mansoni serine/threonine protein kinase 0.0251 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0013 0.0127 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0027 0.0689 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0027 0.0689 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0017 0.0262 0.0262
Trypanosoma cruzi p450 reductase, putative 0.0027 0.0689 1
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0027 0.0689 0.0689
Trichomonas vaginalis CMGC family protein kinase 0.0251 1 1
Chlamydia trachomatis sulfite reductase 0.0017 0.0262 0.5
Echinococcus multilocularis CDC7 cell division cycle 7 0.0251 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0017 0.0262 0.0137
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0027 0.0689 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0024 0.0562 0.0562
Treponema pallidum flavodoxin 0.001 0 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0013 0.0127 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 0.0689 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0689 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 0.0689 1
Plasmodium vivax flavodoxin domain containing protein 0.0024 0.0562 0.8159
Onchocerca volvulus 0.0251 1 0.5
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0027 0.0689 0.0439
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0027 0.0689 1
Entamoeba histolytica type A flavoprotein, putative 0.001 0 0.5
Brugia malayi FAD binding domain containing protein 0.0017 0.0262 0.0262
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0027 0.0689 0.0439
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0027 0.0689 0.5
Giardia lamblia Kinase, CDC7 0.0251 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0689 0.0689
Loa Loa (eye worm) FAD binding domain-containing protein 0.0027 0.0689 0.0689
Schistosoma mansoni NADPH flavin oxidoreductase 0.0014 0.0135 0.0009
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0027 0.0689 1
Trichomonas vaginalis CMGC family protein kinase 0.0251 1 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0251 1 1
Loa Loa (eye worm) CDC7 protein kinase 0.0251 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0251 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 739 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 66000 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 0.739 uM Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay ChEMBL. 24447275
Ki (binding) = 66 uM Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay ChEMBL. 24447275
Ki (binding) = 103.8 uM Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay ChEMBL. 24447275

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.