Detailed information for compound 1818872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.472 | Formula: C21H19N5O3S
  • H donors: 0 H acceptors: 4 LogP: 4.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1cn2c(n1)sc(n2)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
  • InChi: 1S/C21H19N5O3S/c1-29-16-7-4-14(5-8-16)17-13-25-21(22-17)30-20(23-25)15-6-9-18(19(12-15)26(27)28)24-10-2-3-11-24/h4-9,12-13H,2-3,10-11H2,1H3
  • InChiKey: SRTRHIZKBURKTB-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
Onchocerca volvulus 0.0039 0 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.004 0.0012 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0012 0.0038
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.2283 0.7218
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0327 0.3163 1
Brugia malayi Probable isocitrate dehydrogenase 0.004 0.0012 0.0038
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0327 0.3163 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0327 0.3163 0.3163
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.004 0.0012 0.0038
Schistosoma mansoni isocitrate dehydrogenase 0.004 0.0012 0.0016
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0327 0.3163 0.411
Entamoeba histolytica tartrate dehydrogenase, putative 0.004 0.0012 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.004 0.0012 0.0038
Brugia malayi isocitrate dehydrogenase 0.0327 0.3163 1
Leishmania major isocitrate dehydrogenase, putative 0.004 0.0012 0.0038
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0327 0.3163 1
Schistosoma mansoni microtubule-associated protein tau 0.0739 0.7696 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.004 0.0012 0.0038
Echinococcus multilocularis microtubule associated protein 2 0.0739 0.7696 0.7696
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0327 0.3163 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.004 0.0012 0.0038
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0327 0.3163 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0327 0.3163 0.411
Onchocerca volvulus 0.0039 0 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.004 0.0012 0.0038
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.004 0.0012 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0327 0.3163 0.3163
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0327 0.3163 0.3163
Brugia malayi Isocitrate dehydrogenase 0.0327 0.3163 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.004 0.0012 0.0016
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.004 0.0012 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0327 0.3163 0.3163
Echinococcus granulosus microtubule associated protein 2 0.0739 0.7696 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0327 0.3163 1
Toxoplasma gondii isocitrate dehydrogenase 0.0327 0.3163 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.004 0.0012 0.0038
Schistosoma mansoni unc-13 (munc13) 0.004 0.0012 0.0016
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.004 0.0012 0.0012
Loa Loa (eye worm) isocitrate dehydrogenase 0.0327 0.3163 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0327 0.3163 0.3163
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.004 0.0012 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.004 0.0012 0.0016
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.004 0.0012 0.0016
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0327 0.3163 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0327 0.3163 1
Onchocerca volvulus 0.0039 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0327 0.3163 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.004 0.0012 0.0012

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 5 mm Antimicrobial activity against Candida albicans at 0.5 mg/ml by well plate method ChEMBL. 24321835
IZ (functional) = 5 mm Antimicrobial activity against Escherichia coli at 0.5 mg/ml by well plate method ChEMBL. 24321835

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

No literature references available for this target.

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