Detailed information for compound 18483

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.984 | Formula: C24H24ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 3.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)n(CC(=O)N1CCC(CC1)C(=O)N1CCc3c(C1)cccc3)c(=O)s2
  • InChi: 1S/C24H24ClN3O3S/c25-19-5-6-21-20(13-19)28(24(31)32-21)15-22(29)26-10-8-17(9-11-26)23(30)27-12-7-16-3-1-2-4-18(16)14-27/h1-6,13,17H,7-12,14-15H2
  • InChiKey: MHWRNHDYPCHFDB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.1451
Chlamydia trachomatis sulfite reductase 0.0092 0.1609 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0075 0.1254 0.4402
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0278 0.0992
Echinococcus granulosus pyruvate kinase 0.0018 0.0053 0.0018
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.0791 0.2731
Entamoeba histolytica type A flavoprotein, putative 0.0057 0.0875 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0057 0.0875 0.3033
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0017 0.0034 0.0123
Loa Loa (eye worm) hypothetical protein 0.0051 0.0758 0.2704
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0407 0.1345
Echinococcus multilocularis pyruvate kinase 0.0018 0.0053 0.0018
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0187 0.0666
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.0791 0.2731
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0407 0.1451
Onchocerca volvulus 0.0029 0.0278 0.3366
Schistosoma mansoni pyruvate kinase 0.0035 0.0407 0.1345
Entamoeba histolytica type A flavoprotein, putative 0.0057 0.0875 1
Onchocerca volvulus 0.0051 0.0758 1
Schistosoma mansoni pyruvate kinase 0.0035 0.0407 0.1345
Loa Loa (eye worm) flavodoxin family protein 0.0057 0.0875 0.3119
Plasmodium falciparum pyruvate kinase 0.0035 0.0407 0.1345
Loa Loa (eye worm) FAD binding domain-containing protein 0.0149 0.2804 1
Echinococcus multilocularis musashi 0.0029 0.0278 0.0244
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0017 0.0034 0.0123
Plasmodium vivax flavodoxin domain containing protein 0.0132 0.2449 0.8717
Echinococcus granulosus pyruvate kinase 0.0018 0.0053 0.0018
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0407 0.3116
Toxoplasma gondii flavodoxin domain-containing protein 0.0074 0.123 1
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.0791 0.3133
Mycobacterium ulcerans pyruvate kinase 0.0035 0.0407 0.1345
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.0791 0.2731
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.0791 0.282
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0057 0.0875 0.1951
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0791 0.1601
Brugia malayi flavodoxin family protein 0.0149 0.2804 1
Plasmodium vivax hypothetical protein, conserved 0.0057 0.0875 0.3033
Echinococcus granulosus tumor protein p63 0.0352 0.7051 0.7041
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0407 0.1345
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0149 0.2804 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.025 0.0891
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0149 0.2804 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0791 0.1601
Loa Loa (eye worm) hypothetical protein 0.0029 0.0278 0.0992
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0407 0.5147
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0791 0.2731
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0149 0.2804 0.2779
Echinococcus multilocularis methionine synthase reductase 0.0092 0.1609 0.158
Entamoeba histolytica type A flavoprotein, putative 0.0057 0.0875 1
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.0791 0.0759
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0149 0.2804 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0149 0.2804 1
Echinococcus multilocularis lamin dm0 0.0029 0.0278 0.0244
Entamoeba histolytica type A flavoprotein, putative 0.0057 0.0875 1
Loa Loa (eye worm) diaphorase 0.0017 0.0034 0.0123
Treponema pallidum flavodoxin 0.0057 0.0875 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0149 0.2804 0.2779
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0407 0.1451
Loa Loa (eye worm) hypothetical protein 0.0024 0.0187 0.0666
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0057 0.0875 0.3033
Echinococcus multilocularis pyruvate kinase 0.0018 0.0053 0.0018
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.0791 0.0759
Echinococcus granulosus pyruvate kinase 0.0018 0.0053 0.0018
Plasmodium vivax pyruvate kinase, putative 0.0035 0.0407 0.1345
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.0791 0.2731
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0149 0.2804 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0149 0.2804 0.2779
Loa Loa (eye worm) hypothetical protein 0.0149 0.2804 1
Brugia malayi flavodoxin family protein 0.0057 0.0875 0.3119
Leishmania major hypothetical protein, conserved 0.0057 0.0875 0.3033
Chlamydia trachomatis pyruvate kinase 0.0035 0.0407 0.2366
Toxoplasma gondii pyruvate kinase PyKII 0.0018 0.0053 0.0153
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0057 0.0875 0.3033
Echinococcus multilocularis neuropeptide receptor A26 0.0492 1 1
Giardia lamblia Pyruvate kinase 0.0018 0.0053 0.0076
Leishmania major pyruvate kinase 0.0035 0.0407 0.1345
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0057 0.0875 0.1951
Giardia lamblia Pyruvate kinase 0.0035 0.0407 0.1543
Brugia malayi intermediate filament protein 0.0029 0.0278 0.0992
Echinococcus granulosus intermediate filament protein 0.0029 0.0278 0.0244
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0149 0.2804 0.2779
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0092 0.1609 0.5684
Echinococcus granulosus neuropeptide receptor A26 0.0492 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.0407 0.5
Echinococcus multilocularis lamin 0.0029 0.0278 0.0244
Plasmodium falciparum nitric oxide synthase, putative 0.0149 0.2804 1
Onchocerca volvulus 0.0029 0.0278 0.3366
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0407 0.5147
Schistosoma mansoni lamin 0.0029 0.0278 0.0879
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0132 0.2449 0.8518
Echinococcus granulosus methionine synthase reductase 0.0092 0.1609 0.158
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0407 0.1345
Echinococcus multilocularis pyruvate kinase 0.0018 0.0053 0.0018
Echinococcus granulosus pyruvate kinase 0.0035 0.0407 0.0374
Trypanosoma brucei protein kinase, putative 0.0053 0.0791 0.2731
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0057 0.0875 0.1951
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0791 0.2731
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.025 0.0891
Loa Loa (eye worm) hypothetical protein 0.0028 0.0267 0.0952
Echinococcus multilocularis pyruvate kinase 0.0027 0.0254 0.022
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0407 0.1451
Schistosoma mansoni cytochrome P450 reductase 0.0149 0.2804 1
Brugia malayi MAP kinase sur-1 0.0053 0.0791 0.282
Echinococcus granulosus pyruvate kinase 0.0035 0.0407 0.0374
Loa Loa (eye worm) FAD binding domain-containing protein 0.0092 0.1609 0.5737
Leishmania major pyruvate kinase 0.0035 0.0407 0.1345
Brugia malayi FAD binding domain containing protein 0.0149 0.2804 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0074 0.123 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.0791 0.2731
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0791 0.1601
Echinococcus multilocularis neuropeptide s receptor 0.0492 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0278 0.0992
Echinococcus multilocularis pyruvate kinase 0.0035 0.0407 0.0374
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0407 0.1451
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0057 0.0875 0.3033
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0791 0.2731
Trichomonas vaginalis sulfite reductase, putative 0.0149 0.2804 1
Brugia malayi FAD binding domain containing protein 0.0092 0.1609 0.5737
Echinococcus multilocularis tumor protein p63 0.0352 0.7051 0.7041
Leishmania major cytochrome P450 reductase, putative 0.0132 0.2449 0.8717
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0149 0.2804 1
Schistosoma mansoni diflavin oxidoreductase 0.0074 0.123 0.4316
Echinococcus granulosus lamin 0.0029 0.0278 0.0244
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0407 1
Giardia lamblia Nitric oxide synthase, inducible 0.0132 0.2449 1
Echinococcus granulosus lamin dm0 0.0029 0.0278 0.0244
Plasmodium falciparum pyruvate kinase 2 0.0018 0.0053 0.0066
Schistosoma mansoni lamin 0.0029 0.0278 0.0879
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0278 0.0992
Schistosoma mansoni intermediate filament proteins 0.0029 0.0278 0.0879
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0057 0.0875 0.3033
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0057 0.0875 0.1951
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.0791 0.0759
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0791 0.1601
Echinococcus multilocularis pyruvate kinase 0.0035 0.0407 0.0374
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0407 0.1451
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0407 0.1345
Giardia lamblia Hypothetical protein 0.0132 0.2449 1
Plasmodium vivax pyruvate kinase 2, putative 0.0018 0.0053 0.0066
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0407 0.5147
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.0791 0.6328
Trypanosoma cruzi p450 reductase, putative 0.0149 0.2804 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0149 0.2804 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0149 0.2804 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0149 0.2804 1
Leishmania major p450 reductase, putative 0.0149 0.2804 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.0791 0.0759
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0758 0.2613
Schistosoma mansoni pyruvate kinase 0.0018 0.0053 0.0066
Entamoeba histolytica type A flavoprotein, putative 0.0057 0.0875 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0057 0.0875 0.3033
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0149 0.2804 1
Brugia malayi diaphorase 0.0017 0.0034 0.0123

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) 0 % Tested for the inhibition of [125I]-PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-8 M; Not determined ChEMBL. 11934581
Inhibition (binding) 0 % Tested for the inhibition of [125I]-PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-9 M; Not determined ChEMBL. 11934581
Inhibition (binding) = 15.6 % Tested for the inhibition of [125I]-PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-7 M ChEMBL. 11934581
Inhibition (binding) = 15.6 % Tested for the inhibition of [125I]-PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-7 M ChEMBL. 11934581
Inhibition (binding) = 77.2 % Tested for the inhibition of [125I]-PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-6 M ChEMBL. 11934581
Inhibition (binding) = 77.2 % Tested for the inhibition of [125I]-PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor at a concentration of 10e-6 M ChEMBL. 11934581

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.

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