Detailed information for compound 1770153

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.266 | Formula: C9H10N4O3S
  • H donors: 3 H acceptors: 3 LogP: 0.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC/C(=N\NC(=S)N)/c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C9H10N4O3S/c10-9(17)12-11-8(5-14)6-1-3-7(4-2-6)13(15)16/h1-4,14H,5H2,(H3,10,12,17)/b11-8+
  • InChiKey: ROSQBCLWTZWMGU-DHZHZOJOSA-N  

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
Onchocerca volvulus 0.0894 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.014 0.0928 0.0682
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0339 0.0031
Plasmodium falciparum casein kinase 2, alpha subunit 0.0841 0.9364 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0841 0.9364 1
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.014 0.0928 0.0991
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.014 0.0928 0.0682
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Echinococcus granulosus voltage gated potassium channel 0.0091 0.0339 0.0362
Entamoeba histolytica casein kinase, putative 0.0841 0.9364 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0388 0.3915 1
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0339 0.0031
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0339 0.0031
Echinococcus multilocularis voltage gated potassium channel 0.0091 0.0339 0.0362
Toxoplasma gondii CMGC kinase, CK2 family 0.0841 0.9364 1
Giardia lamblia Kinase, CMGC CK2 0.0841 0.9364 0.5
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0388 0.3915 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0388 0.3915 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Trypanosoma cruzi casein kinase II, putative 0.0841 0.9364 0.5
Echinococcus multilocularis casein kinase ii subunit alpha 0.0841 0.9364 1
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0841 0.9364 1
Schistosoma mansoni 60S ribosomal protein L21 0.0091 0.0339 0.0031
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.014 0.0928 0.0991
Schistosoma mansoni protein kinase 0.0841 0.9364 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0091 0.0339 0.0362
Trichomonas vaginalis CMGC family protein kinase 0.0841 0.9364 1
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0339 0.0031
Echinococcus granulosus single minded 2 0.0089 0.031 0.0331
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0091 0.0339 0.0362
Brugia malayi Casein kinase II, alpha chain 0.0841 0.9364 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0091 0.0339 0.0031
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0388 0.3915 0.5
Leishmania major casein kinase II, putative 0.0841 0.9364 0.5
Trypanosoma brucei Casein kinase II 0.0841 0.9364 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0138 0.0899 0.0899
Entamoeba histolytica protein kinase domain containing protein 0.0841 0.9364 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0388 0.3915 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0091 0.0339 0.0031
Plasmodium vivax unspecified product 0.0841 0.9364 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0339 0.0339
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0841 0.9364 0.9364

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Mutagenicity in Swiss albino mouse at 100 mg/kg after 30 hrs by micronucleus test ChEMBL. 23851115
Activity (ADMET) Mutagenicity in Swiss albino mouse at 250 mg/kg after 30 hrs by micronucleus test ChEMBL. 23851115
IC50 (functional) = 37.7 uM Trypanocidal activity against epimastigote stage of Trypanosoma cruzi Y after 72 hrs by MTT assay ChEMBL. 23851115
Inhibition (binding) = 10 % Inhibition of Trypanosoma cruzi cruzain expressed in Escherichia coli DH5-alpha using Bz-Phe-Arg-AMC as substrate at 10 uM preincubated for 5 mins followed by substrate addition measured for 5 mins by spectrofluorimetric analysis relative to control ChEMBL. 23851115

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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