Detailed information for compound 1052247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.762 | Formula: C22H20BrClN2O5
  • H donors: 1 H acceptors: 5 LogP: 5.9 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[Cl](=O)(=O)=O.Brc1ccc(cc1)c1ccc(cc1)C(=O)C1CN=c2n(C1)ccc(c2)C
  • InChi: 1S/C22H19BrN2O.ClHO4/c1-15-10-11-25-14-19(13-24-21(25)12-15)22(26)18-4-2-16(3-5-18)17-6-8-20(23)9-7-17;2-1(3,4)5/h2-12,19H,13-14H2,1H3;(H,2,3,4,5)
  • InChiKey: GIGYMMXJSARELS-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
Mus musculus 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.8236 1
Brugia malayi FAD binding domain containing protein 0.002 0.3891 0.4337
Treponema pallidum flavodoxin 0.0012 0.1568 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 0.7673 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0032 0.7673 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0032 0.7673 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.1028 0.1145
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.8972 1
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.1028 0.1028
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 0.7673 0.8552
Leishmania major p450 reductase, putative 0.0032 0.7673 1
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.1568 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.1568 0.5
Brugia malayi FAD binding domain containing protein 0.0032 0.7673 0.8552
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0032 0.7673 1
Trypanosoma cruzi p450 reductase, putative 0.0032 0.7673 1
Brugia malayi flavodoxin family protein 0.0032 0.7673 0.8552
Giardia lamblia Hypothetical protein 0.0029 0.6549 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0032 0.7673 0.9316
Chlamydia trachomatis sulfite reductase 0.002 0.3891 0.5
Echinococcus granulosus voltage gated potassium channel 0.0011 0.1028 0.1145
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 0.7673 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 0.7673 0.8552
Schistosoma mansoni NADPH flavin oxidoreductase 0.0016 0.2767 0.2767
Loa Loa (eye worm) FAD binding domain-containing protein 0.002 0.3891 0.4337
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 0.7673 0.8552
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0012 0.1568 0.1904
Toxoplasma gondii flavodoxin domain-containing protein 0.0016 0.2692 0.5
Echinococcus multilocularis methionine synthase reductase 0.002 0.3891 0.4337
Schistosoma mansoni voltage-gated potassium channel 0.004 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.8236 1
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.1568 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.8972 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.1028 0.1145
Plasmodium vivax flavodoxin domain containing protein 0.0029 0.6549 0.8159
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0012 0.1568 0.1904
Schistosoma mansoni cytochrome P450 reductase 0.0032 0.7673 0.7673
Plasmodium falciparum nitric oxide synthase, putative 0.0032 0.7673 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.1028 0.1145
Loa Loa (eye worm) hypothetical protein 0.0032 0.7495 0.8354
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0012 0.1568 0.1904
Echinococcus granulosus methionine synthase reductase 0.002 0.3891 0.4337
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.8972 1
Schistosoma mansoni diflavin oxidoreductase 0.0016 0.2692 0.2692
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.1568 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.1028 0.1028
Entamoeba histolytica type A flavoprotein, putative 0.0012 0.1568 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 0.7673 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0032 0.7673 1
Loa Loa (eye worm) flavodoxin family protein 0.0012 0.1568 0.1748
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.1028 0.1145
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0012 0.1568 0.1904
Giardia lamblia Nitric oxide synthase, inducible 0.0029 0.6549 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 0.7673 0.8552
Leishmania major cytochrome P450 reductase, putative 0.0029 0.6549 0.8159
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 0.7673 0.8552
Toxoplasma gondii flavodoxin domain-containing protein 0.0016 0.2692 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 0.7673 1
Brugia malayi flavodoxin family protein 0.0012 0.1568 0.1748
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 0.7673 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.8972 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.7673 0.8552
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.1028 0.1145
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0029 0.6549 0.7951
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 0.7673 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.002 0.3891 0.3891

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 10 % Inhibition of rat recombinant nNOS expressed in Saccharomyces cerevisiae assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline at 100 uM by radioactive assay relative to control ChEMBL. 19144449
Activity (binding) = 15 % Inhibition of human nNOS assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 17 % Inhibition of human eNOS assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
Activity (binding) = 19 % Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline at 100 uM by radioactive assay relative to control ChEMBL. 19144449
Activity (binding) = 64 % Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as NADPH consumption at 100 uM after 2 mins by spectrophotometry ChEMBL. 19144449
Activity (binding) = 65 % Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline at 100 uM by radioactive assay relative to control ChEMBL. 19144449
Activity (binding) = 120 % Inhibition of human iNOS expressed in insect Sf9 cells assessed as residual activity at 100 uM by Griess assay relative to control ChEMBL. 19144449
IC50 (binding) = 28 uM Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay ChEMBL. 19144449
IC50 (binding) = 35 uM Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as NADPH consumption after 2 mins by spectrophotometry ChEMBL. 19144449
Inhibition (binding) = 98 % Inhibition of iNOS in LPS and IFN-gamma-stimulated mouse RAW264.7 cells assessed as inhibition of nitrite accumulation at 100 uM after 15 hrs by Griess assay ChEMBL. 19144449
Ki (binding) = 14 uM Inhibition of mouse iNOS expressed in insect Sf9 cells by competitive binding assay ChEMBL. 19144449

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.