Detailed information for compound 1841285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.411 | Formula: C18H17N3O2S
  • H donors: 3 H acceptors: 2 LogP: 1.28 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC2=C(C(N1)c1cc3cc(C)ccc3[nH]c1=O)C(=O)CCC2
  • InChi: 1S/C18H17N3O2S/c1-9-5-6-12-10(7-9)8-11(17(23)19-12)16-15-13(20-18(24)21-16)3-2-4-14(15)22/h5-8,16H,2-4H2,1H3,(H,19,23)(H2,20,21,24)
  • InChiKey: MLDAFGSUVHDXHC-UHFFFAOYSA-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
Trichomonas vaginalis CMGC family protein kinase 0.1301 1 0.5
Echinococcus multilocularis geminin 0.0188 0.1121 0.0188
Echinococcus multilocularis mitogen activated protein kinase 0.1301 1 1
Schistosoma mansoni serine/threonine protein kinase 0.1301 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1301 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1301 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 0.2308 0.2308
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0159 0.0893 0.0893
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0788 0.5904 0.5474
Trichomonas vaginalis CMGC family protein kinase 0.1301 1 0.5
Trypanosoma brucei protein kinase, putative 0.1301 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0083 0.0083
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1301 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1301 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1301 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1301 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1301 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0337 0.2308 0.2308
Mycobacterium ulcerans hypothetical protein 0.0177 0.1037 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 0.2308 0.2308
Onchocerca volvulus 0.0168 0.0959 0.5
Echinococcus granulosus mitogen activated protein kinase 0.1301 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0159 0.0893 0.0893
Mycobacterium tuberculosis Conserved hypothetical protein 0.0177 0.1037 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1301 1 1
Giardia lamblia Kinase, CMGC MAPK 0.1301 1 0.5
Echinococcus granulosus geminin 0.0188 0.1121 0.0188
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1301 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1301 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1301 1 0.5
Brugia malayi hypothetical protein 0.0168 0.0959 0.0009
Echinococcus granulosus mitogen activated protein kinase 3 0.1301 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1301 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0337 0.2308 0.1553
Loa Loa (eye worm) hypothetical protein 0.0168 0.0959 0.0009

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 200 ug ml-1 Antimicrobial activity against Candida albicans MTCC 227 after 24 to 48 hr by broth microdilution method ChEMBL. No reference
MIC (functional) = 500 ug ml-1 Antimicrobial activity against Escherichia coli MTCC 443 after 24 to 48 hr by broth microdilution method ChEMBL. No reference

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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