Detailed information for compound 1861253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.353 | Formula: C20H26Cl2N4O
  • H donors: 1 H acceptors: 0 LogP: 4.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC(CC1)n1ccc2c1cc(cc2)NC(=N)c1ccco1.Cl.Cl
  • InChi: 1S/C20H24N4O.2ClH/c1-23-10-2-4-17(9-11-23)24-12-8-15-6-7-16(14-18(15)24)22-20(21)19-5-3-13-25-19;;/h3,5-8,12-14,17H,2,4,9-11H2,1H3,(H2,21,22);2*1H
  • InChiKey: RTVCWASMMUTEPS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 2, inducible 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 multilocularis gcn5proteinral control of amino acid synthesis 0.0167 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0023 0.0994 0.3033
Brugia malayi flavodoxin family protein 0.0059 0.3276 0.3276
Brugia malayi FAD binding domain containing protein 0.0037 0.1862 0.1862
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.8163 0.8163
Brugia malayi MH2 domain containing protein 0.0009 0.0165 0.0165
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0007 0 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0165 0.0169
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.1414 0.5348
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.1442 0.1442
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.3276 1
Treponema pallidum flavodoxin 0.0023 0.0994 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 0.3276 0.3375
Brugia malayi MH2 domain containing protein 0.0137 0.8163 0.8163
Echinococcus granulosus smad 0.0009 0.0165 0.0169
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 0.3276 0.3276
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 0.3276 0.3276
Plasmodium falciparum nitric oxide synthase, putative 0.0059 0.3276 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 0.3276 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0007 0 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.2856 0.8717
Schistosoma mansoni smad 0.0009 0.0165 0.0165
Brugia malayi Smad1 0.0009 0.0165 0.0165
Mycobacterium tuberculosis Probable monooxygenase 0.0007 0 0.5
Echinococcus granulosus methionine synthase reductase 0.0037 0.1862 0.1918
Trichomonas vaginalis sulfite reductase, putative 0.0059 0.3276 1
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0994 0.3033
Schistosoma mansoni diflavin oxidoreductase 0.0029 0.1414 0.1414
Schistosoma mansoni smad1 5 8 and 0.0009 0.0165 0.0165
Schistosoma mansoni smad1 5 8 and 0.0009 0.0165 0.0165
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0023 0.0994 0.3033
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 0.3276 0.3276
Echinococcus multilocularis methionine synthase reductase 0.0037 0.1862 0.1862
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.2856 1
Leishmania major p450 reductase, putative 0.0059 0.3276 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.2389 0.7291
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.3276 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.8163 0.8163
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.2644 0.2724
Schistosoma mansoni smad1 5 8 and 0.0009 0.0165 0.0165
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 0.3276 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 0.3276 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0023 0.0994 0.3033
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.2644 0.723
Loa Loa (eye worm) flavodoxin family protein 0.0023 0.0994 0.0994
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0165 0.0165
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0165 0.0165
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 0.3276 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0167 1 1
Brugia malayi MH1 domain containing protein 0.0009 0.0165 0.0165
Echinococcus multilocularis Smad4 0.0009 0.0165 0.0165
Brugia malayi MH2 domain containing protein 0.0009 0.0165 0.0165
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.3276 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.2644 1
Schistosoma mansoni cytochrome P450 reductase 0.0059 0.3276 0.3276
Brugia malayi FAD binding domain containing protein 0.0059 0.3276 0.3276
Echinococcus granulosus histone acetyltransferase KAT2B 0.0162 0.9708 1
Chlamydia trachomatis sulfite reductase 0.0037 0.1862 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.3276 0.3276
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0007 0 0.5
Leishmania major cytochrome P450 reductase, putative 0.0052 0.2856 0.8717
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0165 0.0165
Echinococcus granulosus Smad4 0.0009 0.0165 0.0169
Mycobacterium tuberculosis Possible oxygenase 0.0007 0 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.2389 0.8364
Loa Loa (eye worm) Smad1 0.0009 0.0165 0.0165
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0165 0.0165
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0023 0.0994 0.3033
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 0.3276 0.3375
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.2389 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0023 0.0994 0.3033
Echinococcus multilocularis smad 0.0009 0.0165 0.0165
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0023 0.0994 0.3033
Trypanosoma cruzi p450 reductase, putative 0.0059 0.3276 1
Onchocerca volvulus 0.0007 0 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 0.3276 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.1862 0.1862
Leishmania major hypothetical protein, conserved 0.0023 0.0994 0.3033
Schistosoma mansoni Smad4 0.0009 0.0165 0.0165
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.2644 0.807
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0052 0.2856 0.8159
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 0.3276 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0165 0.0169
Loa Loa (eye worm) acetyltransferase 0.0167 1 1
Brugia malayi MH1 domain containing protein 0.0009 0.0165 0.0165
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.1414 0.5348
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.3276 1
Brugia malayi flavodoxin family protein 0.0023 0.0994 0.0994
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.2644 0.723
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.2644 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.1862 0.1862
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0165 0.0165
Giardia lamblia Hypothetical protein 0.0052 0.2856 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 uM Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method ChEMBL. 21824773
IC50 (binding) = 1.2 uM Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method ChEMBL. 21824773
IC50 (binding) = 30.6 uM Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method ChEMBL. 21824773

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.