Detailed information for compound 1513094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.503 | Formula: C28H20FN7O
  • H donors: 1 H acceptors: 5 LogP: 5.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1F)c1cccc2c1nc(nc2)Nc1ccc(cc1)n1cnc(n1)c1ccccn1
  • InChi: 1S/C28H20FN7O/c1-37-25-13-8-18(15-23(25)29)22-6-4-5-19-16-31-28(34-26(19)22)33-20-9-11-21(12-10-20)36-17-32-27(35-36)24-7-2-3-14-30-24/h2-17H,1H3,(H,31,33,34)
  • InChiKey: PXUXFHCHDUJREO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens jun proto-oncogene Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677

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
Echinococcus granulosus jun protein 0.0101 0.3253 0.2808
Mycobacterium leprae Probable lipase LipE 0.0032 0.0619 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0619 0.5
Mycobacterium leprae conserved hypothetical protein 0.0032 0.0619 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0032 0.0619 0.0619
Echinococcus multilocularis muscleblind protein 0.0134 0.4503 0.4141
Schistosoma mansoni jun-related protein 0.0082 0.2528 0.2035
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0032 0.0619 0.0619
Brugia malayi Cytochrome P450 family protein 0.0027 0.0401 0.0401
Echinococcus multilocularis jun protein 0.0101 0.3253 0.2808
Mycobacterium ulcerans esterase/lipase LipP 0.0032 0.0619 1
Brugia malayi bZIP transcription factor family protein 0.0101 0.3253 0.3253
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0032 0.0619 1
Loa Loa (eye worm) beta-lactamase 0.0032 0.0619 0.0619
Brugia malayi hypothetical protein 0.008 0.2422 0.2422
Leishmania major hypothetical protein, conserved 0.0032 0.0619 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0619 0.0619
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0619 0.5
Brugia malayi beta-lactamase family protein 0.0032 0.0619 0.0619
Loa Loa (eye worm) hypothetical protein 0.0032 0.0619 0.0619
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0208 0.7321 0.7321
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0619 1
Trichomonas vaginalis esterase, putative 0.0032 0.0619 0.5
Mycobacterium ulcerans lipase LipD 0.0032 0.0619 1
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0619 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0619 0.0619
Loa Loa (eye worm) hypothetical protein 0.0032 0.0619 0.0619
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0619 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0207 0.7267 1
Mycobacterium ulcerans hypothetical protein 0.0032 0.0619 1
Brugia malayi beta-lactamase family protein 0.0032 0.0619 0.0619
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0619 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0032 0.0619 0.0619
Echinococcus granulosus muscleblind protein 0.0134 0.4503 0.4141
Trypanosoma brucei hypothetical protein, conserved 0.0032 0.0619 1
Onchocerca volvulus 0.008 0.2422 1
Brugia malayi beta-lactamase 0.0032 0.0619 0.0619
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0619 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.3253 0.2808
Loa Loa (eye worm) hypothetical protein 0.0032 0.0619 0.0619
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.3253 0.2808
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0619 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.3147 0.3147
Brugia malayi Muscleblind-like protein 0.0134 0.4503 0.4503
Mycobacterium ulcerans beta-lactamase 0.0032 0.0619 1
Toxoplasma gondii ABC1 family protein 0.0032 0.0619 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.2528 0.2035
Loa Loa (eye worm) hypothetical protein 0.0134 0.4503 0.4503
Loa Loa (eye worm) hypothetical protein 0.0134 0.4503 0.4503
Echinococcus multilocularis muscleblind protein 1 0.0134 0.4503 0.4141
Brugia malayi follicle stimulating hormone receptor 0.0208 0.7321 0.7321

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of JNK1 by HRTF ChEMBL. 21316221
IC50 (binding) = 0.09 uM Inhibition of JNK3 by HRTF ChEMBL. 21316221
IC50 (binding) = 5.1 uM Inhibition of c-Jun ChEMBL. 21316221

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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