Detailed information for compound 923665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.578 | Formula: C30H22FN3O2S
  • H donors: 1 H acceptors: 1 LogP: 5.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4c3cccc4)/c(=O)n2C1c1ccc(cc1)F
  • InChi: 1S/C30H22FN3O2S/c1-36-21-11-13-23-18(14-21)8-12-24-27(23)33-30-34(28(24)17-6-9-20(31)10-7-17)29(35)26(37-30)15-19-16-32-25-5-3-2-4-22(19)25/h2-7,9-11,13-16,28,32H,8,12H2,1H3/b26-15-
  • InChiKey: KYDUZPPYFJLKHI-YSMPRRRNSA-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 Carboxylesterase family protein 0.0047 0.0002 0.0002
Echinococcus granulosus lysosomal alpha glucosidase 0.0153 0.4541 0.4541
Echinococcus granulosus neuroligin 0.0047 0.0002 0.0002
Onchocerca volvulus 0.0047 0.0002 0.0005
Loa Loa (eye worm) carboxylesterase 0.028 1 1
Onchocerca volvulus 0.0047 0.0002 0.0005
Schistosoma mansoni gliotactin 0.0047 0.0002 0.0002
Echinococcus multilocularis neuroligin 0.0047 0.0002 0.0002
Trichomonas vaginalis spcc417.12 protein, putative 0.0047 0.0002 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0153 0.4541 0.4541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0192 0.0192
Echinococcus multilocularis BC026374 protein (S09 family) 0.0047 0.0002 0.0002
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0047 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0002 0.0002
Echinococcus granulosus carboxylesterase 5A 0.028 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0192 0.0192
Loa Loa (eye worm) acetylcholinesterase 1 0.028 1 1
Echinococcus multilocularis acetylcholinesterase 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Loa Loa (eye worm) carboxylesterase 0.0047 0.0002 0.0002
Onchocerca volvulus 0.0047 0.0002 0.0005
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0079 0.1349 0.1398
Echinococcus granulosus para nitrobenzyl esterase 0.0047 0.0002 0.0002
Brugia malayi Carboxylesterase family protein 0.0047 0.0002 0.0002
Onchocerca volvulus 0.0047 0.0002 0.0005
Echinococcus granulosus acetylcholinesterase 0.028 1 1
Echinococcus multilocularis acetylcholinesterase 0.028 1 1
Onchocerca volvulus 0.0047 0.0002 0.0005
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0002 0.0002
Mycobacterium ulcerans short chain dehydrogenase 0.0272 0.9636 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0153 0.4541 0.4541
Schistosoma mansoni alpha-glucosidase 0.0153 0.4541 0.4541
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0047 0.0002 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0192 0.0192
Schistosoma mansoni acetylcholinesterase 0.0047 0.0002 0.0002
Brugia malayi hypothetical protein 0.0047 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Loa Loa (eye worm) carboxylesterase 0.0047 0.0002 0.0002
Leishmania major lanosterol synthase, putative 0.0123 0.324 0.5
Trypanosoma brucei lanosterol synthase 0.0142 0.4075 0.5
Loa Loa (eye worm) hypothetical protein 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Echinococcus multilocularis lysosomal alpha glucosidase 0.0153 0.4541 0.4541
Echinococcus multilocularis para nitrobenzyl esterase 0.0047 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Brugia malayi Carboxylesterase family protein 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0002 0.0002
Echinococcus multilocularis lysosomal alpha glucosidase 0.0153 0.4541 0.4541
Onchocerca volvulus 0.0153 0.4541 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0047 0.0002 0.0002
Echinococcus granulosus BC026374 protein S09 family 0.0047 0.0002 0.0002
Echinococcus granulosus acetylcholinesterase 0.028 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0047 0.0002 0.0002
Brugia malayi Carboxylesterase family protein 0.0047 0.0002 0.0002
Brugia malayi Carboxylesterase family protein 0.0047 0.0002 0.0002
Mycobacterium tuberculosis Probable oxidoreductase 0.0272 0.9636 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.028 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0047 0.0002 0.0002
Schistosoma mansoni alpha-glucosidase 0.0153 0.4541 0.4541
Echinococcus multilocularis carboxylesterase 5A 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.028 1 1
Trypanosoma cruzi lanosterol synthase, putative 0.0142 0.4075 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0142 0.4075 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0047 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 67.34 uM Anticancer activity against human MCF7 cells assessed as cell viability after 48 hrs by MTT microcultured tetrazolium assay ChEMBL. 25096298
IZ (functional) = 8 mm Antifungal activity against Candida albicans MTCC 183 at 150 ug/ml after 48 hrs by agar well diffusion method ChEMBL. 25096298

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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