Detailed information for compound 442915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.845 | Formula: C17H15ClN4O2S
  • H donors: 2 H acceptors: 2 LogP: 4.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C(=N/NC(=O)Nc1nc2c(s1)cc(cc2)Cl)/C
  • InChi: 1S/C17H15ClN4O2S/c1-10(11-3-6-13(24-2)7-4-11)21-22-16(23)20-17-19-14-8-5-12(18)9-15(14)25-17/h3-9H,1-2H3,(H2,19,20,22,23)/b21-10+
  • InChiKey: ZMHOHECUKVBJRS-UFFVCSGVSA-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
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.1636 0.8971
Echinococcus multilocularis carbonic anhydrase 0.0081 0.0609 0.0609
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.1636 0.1636
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.1636 0.8971
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0306 0.3628 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0081 0.0609 0.3341
Onchocerca volvulus 0.0091 0.075 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0171 0.1824 1
Schistosoma mansoni alpha-glucosidase 0.0135 0.1343 0.7365
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0171 0.1824 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0306 0.3628 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase 0.0081 0.0609 0.3341
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0306 0.3628 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0171 0.1824 1
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.0609 0.3341
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0306 0.3628 0.5
Schistosoma mansoni hypothetical protein 0.0081 0.0609 0.3341
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0065 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0065 1
Echinococcus granulosus carbonic anhydrase 0.0081 0.0609 0.3341
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0306 0.3628 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0609 0.3341
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0171 0.1824 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0065 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0171 0.1824 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.0609 0.3341
Toxoplasma gondii hypothetical protein 0.0081 0.0609 1
Echinococcus granulosus carbonic anhydrase II 0.0171 0.1824 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0306 0.3628 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0081 0.0609 0.3341
Leishmania major carbonic anhydrase-like protein 0.0171 0.1824 1
Echinococcus multilocularis carbonic anhydrase 0.0081 0.0609 0.0609
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0081 0.0609 0.3341
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.0609 0.3341
Schistosoma mansoni alpha-glucosidase 0.0135 0.1343 0.7365
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.1636 0.1636
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0171 0.1824 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0065 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0609 0.3341
Echinococcus granulosus carbonic anhydrase 0.0081 0.0609 0.3341
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.1636 0.8971
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.0609 0.3341
Echinococcus granulosus carbonic anhydrase 0.0081 0.0609 0.3341
Echinococcus multilocularis carbonic anhydrase 0.0081 0.0609 0.0609
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0171 0.1824 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0609 0.3341
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0171 0.1824 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0081 0.0609 0.3341
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0306 0.3628 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0065 1
Echinococcus multilocularis carbonic anhydrase II 0.0171 0.1824 0.1824
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0081 0.0609 0.3341
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0306 0.3628 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0171 0.1824 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Neurotoxicity in Swiss Albino mouse at 30 mg/kg after 0.5 hrs by rotorod test ChEMBL. 17572089
Activity (ADMET) 0 Neurotoxicity in Swiss Albino mouse at 30 mg/kg after 4 hrs by rotorod test ChEMBL. 17572089
Activity (functional) = 66.6 % Anticonvulsant activity in Swiss Albino mouse at 30 mg/kg after 0.5 hrs by MES screen test ChEMBL. 17572089
Activity (functional) = 66.6 % Anticonvulsant activity in swiss Albino mouse at 30 mg/kg after 4 hrs by MES screen test ChEMBL. 17572089
Activity (functional) = 66.6 % Anticonvulsant activity in Swiss Albino mouse at 30 mg/kg after 0.5 hrs by MES screen test ChEMBL. 17572089
Activity (functional) = 66.6 % Anticonvulsant activity in swiss Albino mouse at 30 mg/kg after 4 hrs by MES screen test ChEMBL. 17572089

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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