Detailed information for compound 1828803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.63 | Formula: C25H25N5S2
  • H donors: 3 H acceptors: 0 LogP: 5.12 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(c1cccs1)Nc1cccc(c1)CNCCc1cccc(c1)NC(=N)c1cccs1
  • InChi: 1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
  • InChiKey: XOPUOZGTJJXXTH-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
Mus musculus nitric oxide synthase 2, inducible Starlite/ChEMBL References
Bos taurus Nitric-oxide synthase, endothelial 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
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.2559 1
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.2559 0.2559
Trichomonas vaginalis CMGC family protein kinase 0.0256 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0256 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.2559 0.2559
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.2559 0.2191
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.2559 0.2559
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.2559 0.2559
Treponema pallidum flavodoxin 0.0035 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.2559 0.2559
Entamoeba histolytica type A flavoprotein, putative 0.0035 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.2559 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.2559 0.1756
Echinococcus granulosus mitogen activated protein kinase 0.0256 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0256 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0035 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0091 0.2559 0.2559
Entamoeba histolytica type A flavoprotein, putative 0.0035 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0035 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0256 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0503 0.0033
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0256 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0256 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.2559 0.1756
Chlamydia trachomatis sulfite reductase 0.0056 0.0974 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0035 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.2559 0.2559
Leishmania major cytochrome P450 reductase, putative 0.0081 0.2088 0.2088
Echinococcus multilocularis mitogen activated protein kinase 3 0.0256 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.2559 0.1756
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0256 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.2559 0.2559
Trypanosoma brucei protein kinase, putative 0.0256 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.2559 0.2559
Brugia malayi flavodoxin family protein 0.0091 0.2559 0.2559
Trichomonas vaginalis CMGC family protein kinase 0.0256 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.2559 0.2559
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0256 1 1
Brugia malayi FAD binding domain containing protein 0.0056 0.0974 0.0974
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.2559 0.2559
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.2559 0.2559
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 0.2559 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.2559 0.1756
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0256 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0256 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0256 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0256 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0256 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.2088 0.8159
Leishmania major p450 reductase, putative 0.0091 0.2559 0.2559
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.2088 0.2088
Echinococcus multilocularis mitogen activated protein kinase 0.0256 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.0974 0.0527
Brugia malayi FAD binding domain containing protein 0.0091 0.2559 0.2559
Giardia lamblia Kinase, CMGC MAPK 0.0256 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.0974 0.0974

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.4 uM Cytotoxicity against human A375 cells assessed as growth inhibition by MTT assay ChEMBL. 24447275
Ki (binding) = 5 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 1300 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 2200 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 0.005 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) = 1.3 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
Ki (binding) = 2.2 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24447275

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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