Detailed information for compound 157125

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.51 | Formula: C20H18N4O6S2
  • H donors: 0 H acceptors: 6 LogP: 3.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CS[C@@H](N1CCN1C(=O)CS[C@H]1c1cccc(c1)[N+](=O)[O-])c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C20H18N4O6S2/c25-17-11-31-19(13-3-1-5-15(9-13)23(27)28)21(17)7-8-22-18(26)12-32-20(22)14-4-2-6-16(10-14)24(29)30/h1-6,9-10,19-20H,7-8,11-12H2/t19-,20+
  • InChiKey: LGOPTXVXIAQSOD-BGYRXZFFSA-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
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1208 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1208 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0305 0.2419 0.2419
Echinococcus multilocularis voltage gated potassium channel 0.0024 0.0065 0.0065
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0084 0.0569 0.0569
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0305 0.2419 0.2419
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0305 0.2419 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0475 0.0475
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0024 0.0065 0.0065
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0305 0.2419 0.2419
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0305 0.2419 0.2419
Leishmania major farnesyl pyrophosphate synthase 0.1208 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1208 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0065 0.0065
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0079 0.0522 0.0522
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0305 0.2419 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1208 1 1
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0305 0.2419 0.2419
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1208 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1208 1 1
Schistosoma mansoni trans-prenyltransferase 0.0305 0.2419 0.2419
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0305 0.2419 0.2419
Schistosoma mansoni glutathione synthetase 0.0305 0.2419 0.2419
Echinococcus granulosus voltage gated potassium channel 0.0024 0.0065 0.0065
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0084 0.0569 0.0569
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0305 0.2419 0.5
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0305 0.2419 0.2419
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1208 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0305 0.2419 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1208 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0065 0.0065
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0305 0.2419 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0305 0.2419 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0092 0.0634 0.0634
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0024 0.0065 0.0065
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0079 0.0522 0.0522
Loa Loa (eye worm) polyprenyl synthetase 0.0305 0.2419 0.2419
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1208 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0305 0.2419 0.2419
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0084 0.0569 0.0569
Schistosoma mansoni voltage-gated potassium channel 0.0092 0.0634 0.0634
Treponema pallidum octaprenyl-diphosphate synthase 0.0305 0.2419 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0084 0.0569 0.0569
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0305 0.2419 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0024 0.0065 0.0065
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1208 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0305 0.2419 0.2419
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1208 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.1208 1 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.1208 1 1
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0305 0.2419 0.2419
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1208 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1208 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0065 0.0065
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1208 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1208 1 1

Activities

Activity type Activity value Assay description Source Reference
Animals (functional) = 0 % Animals with Ulcers in Carrageenan-induced paw edema test at a dose of 100 mg/kg perorally in rats ChEMBL. 11597401
Animals (functional) = 40 % Animals with Hyperemia in Carrageenan-induced paw edema test at a dose of 100 mg/kg perorally in rats ChEMBL. 11597401
Edema variation (functional) = -83.3 % Percent Edema variation in Carrageenan-induced paw edema test at a dose of 100 mg/kg perorally in rats after 60 min (p<0.001) ChEMBL. 11597401
Edema variation (functional) = -67.3 % Percent Edema variation in Carrageenan-induced paw edema test at a dose of 100 mg/kg perorally in rats after 120 min (p<0.001) ChEMBL. 11597401
Edema variation (functional) = 21.11 % Percent Edema variation in Carrageenan-induced paw edema test at a dose of 100 mg/kg perorally in rats after 180 min (p<0.001) ChEMBL. 11597401
Inhibition (functional) = 13 % Analgesic activity was determined using acetic acid writing test at a dose of 100 mg/kg perorally in rats. ChEMBL. 11597401
LC50 (ADMET) > 1000 ug ml-1 Minimum concentration of the compound which causes 50% of the Artemia salina larvae to lose mobility ChEMBL. 11597401
LD50 (ADMET) > 1000 mg kg-1 Peroral dose of the compound causing 50% death of the mice population ChEMBL. 11597401
LD50 (ADMET) > 1000 mg kg-1 Peroral dose of the compound causing 50% death of the mice population ChEMBL. 11597401
No. of writhings (functional) = 17.8 Number of writhings in Acetic acid Writhing test at a dose of 100 mg/kg perorally in rats ChEMBL. 11597401
Reaction time (functional) = 17.1 s Reaction time in Hot plate test at a dose of 100 mg/kg perorally in rats after 60 min (p<0.05) ChEMBL. 11597401
Reaction time (functional) = 19.4 s Reaction time in Hot plate test at a dose of 100 mg/kg perorally in rats after 120 min (p<0.05) ChEMBL. 11597401
Reaction time (functional) = 22 s Reaction time in Hot plate test at a dose of 100 mg/kg perorally in rats after 180 min (p<0.05) ChEMBL. 11597401

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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