Detailed information for compound 987169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.933 | Formula: C24H16ClN5O4S
  • H donors: 3 H acceptors: 6 LogP: 3.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc2c(c1)c1c(n2CC[S+](n2nncc2)[O-])cc(c2c1c(=O)[nH]c2=O)c1ccccc1Cl
  • InChi: 1S/C24H16ClN5O4S/c25-17-4-2-1-3-14(17)15-12-19-20(22-21(15)23(32)27-24(22)33)16-11-13(31)5-6-18(16)29(19)9-10-35(34)30-8-7-26-28-30/h1-8,11-12,31H,9-10H2,(H,27,32,33)
  • InChiKey: DPCLAHZXWRSPGR-UHFFFAOYSA-N  


Substructure search Similarity search

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 WEE1 G2 checkpoint kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania donovani protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania mexicana protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma congolense Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma brucei wee1-like protein kinase Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania braziliensis protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania donovani Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
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 Nuclear hormone receptor family member nhr-19 0.0014 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0014 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0014 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0014 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0014 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0014 0 0.5
Brugia malayi nuclear hormone receptor 0.0014 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0014 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0014 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0014 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0014 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0014 0 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0069 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0014 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0014 0 0.5
Schistosoma mansoni coup transcription factor 0.0014 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0014 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0014 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0014 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0014 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0014 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 1 0.5
Brugia malayi steroid hormone receptor 0.0014 0 0.5
Brugia malayi ecdysteroid receptor 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0014 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0014 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0014 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0014 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0014 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0014 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0014 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0014 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0014 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0014 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0014 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0014 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0014 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0014 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0014 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0014 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0014 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0014 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0014 0 0.5
Trypanosoma brucei wee1-like protein kinase 0.0069 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.05 Inhibition of human Wee1 ChEMBL. 18976834
IC50 (binding) = 0.009 uM Inhibition of human Wee1 ChEMBL. 18976834

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.