Detailed information for compound 1757563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.825 | Formula: C36H45F3N4O7S
  • H donors: 3 H acceptors: 5 LogP: 5.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NC(=O)Nc1ccc(cc1)C(F)(F)F)C)CN(S(=O)(=O)c1ccccc1)C)C
  • InChi: 1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-35(46)40-28-15-13-27(14-16-28)36(37,38)39)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)51(47,48)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,44H,8-10,19,21-23H2,1-4H3,(H2,40,41,46)/t24-,25-,26-,33+/m1/s1
  • InChiKey: ZUCJYVPDHBVELS-WCPDHXNLSA-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 paired box 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
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 0.0253 0.0402 0.1422
Trichomonas vaginalis CMGC family protein kinase 0.0253 0.0402 0.1422
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0253 0.0402 1
Trypanosoma brucei cdc2-related kinase 3 0.0253 0.0402 1
Brugia malayi Protein kinase domain containing protein 0.1078 0.2561 0.2421
Loa Loa (eye worm) CAMK/PIM protein kinase 0.3921 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0253 0.0402 0.1422
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.1078 0.2561 0.2421
Trypanosoma cruzi cdc2-related kinase 1 0.0253 0.0402 1
Schistosoma mansoni serine/threonine protein kinase 0.0253 0.0402 0.0222
Trichomonas vaginalis cyclin B, putative 0.0169 0.0185 0.0557
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0253 0.0402 0.5
Brugia malayi cell division control protein 2 homolog 0.0253 0.0402 0.0222
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0253 0.0402 0.0222
Echinococcus multilocularis cyclin dependent kinase 1 0.0253 0.0402 0.0222
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.1078 0.2561 0.2421
Trichomonas vaginalis cyclins, putative 0.0169 0.0185 0.0557
Trichomonas vaginalis cyclins, putative 0.0169 0.0185 0.0557
Trichomonas vaginalis cyclin B, putative 0.0169 0.0185 0.0557
Loa Loa (eye worm) hypothetical protein 0.0169 0.0185 0.0185
Trichomonas vaginalis cyclin B, putative 0.0169 0.0185 0.0557
Trypanosoma cruzi cdc2-related kinase 1 0.0253 0.0402 1
Echinococcus granulosus cyclin dependent kinase 5 0.0253 0.0402 0.0222
Loa Loa (eye worm) TTK protein kinase 0.1078 0.2561 0.2561
Trichomonas vaginalis cyclin A, putative 0.0169 0.0185 0.0557
Giardia lamblia Kinase, CMGC CDK 0.0253 0.0402 0.0916
Echinococcus multilocularis cyclin dependent kinase 1 0.0253 0.0402 0.0222
Echinococcus granulosus cyclin dependent kinase 1 0.0253 0.0402 0.0222
Brugia malayi Serine/threonine-protein kinase Pim-3 0.3921 1 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0253 0.0402 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.3921 1 1
Schistosoma mansoni serine/threonine protein kinase 0.3921 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.0185 0.0185
Plasmodium falciparum protein kinase 5 0.0253 0.0402 0.5
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.3921 1 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.0334 0.0334
Echinococcus multilocularis cyclin dependent kinase 5 0.0253 0.0402 0.0222
Entamoeba histolytica cell division protein kinase 2, putative 0.0253 0.0402 1
Trypanosoma cruzi cdc2-related kinase 3 0.0253 0.0402 1
Echinococcus granulosus cyclin dependent kinase 0.0253 0.0402 0.0222
Loa Loa (eye worm) CAMK/PIM protein kinase 0.3921 1 1
Trichomonas vaginalis CAMK family protein kinase 0.1078 0.2561 1
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.1078 0.2561 0.2421
Onchocerca volvulus 0.0291 0.0502 0.0323
Entamoeba histolytica cell division protein kinase 2, putative 0.0253 0.0402 1
Giardia lamblia Kinase, CMGC CDK 0.0253 0.0402 0.0916
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0253 0.0402 0.0402
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0502 0.0502
Brugia malayi Pax transcription factor protein 2 0.0291 0.0502 0.0323
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0253 0.0402 0.0402
Trichomonas vaginalis cyclins, putative 0.0169 0.0185 0.0557
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.1078 0.2561 0.2421
Trypanosoma cruzi cdc2-related kinase 3 0.0253 0.0402 1
Plasmodium vivax protein kinase Crk2 0.0253 0.0402 0.5
Trichomonas vaginalis cyclin B, putative 0.0169 0.0185 0.0557
Echinococcus multilocularis cyclin dependent kinase 0.0253 0.0402 0.0222
Giardia lamblia Kinase, TTK 0.1078 0.2561 1
Trichomonas vaginalis CAMK family protein kinase 0.1078 0.2561 1
Schistosoma mansoni serine/threonine protein kinase 0.0253 0.0402 0.0222
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0253 0.0402 0.0402
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.3921 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0253 0.0402 1
Brugia malayi Protein kinase domain containing protein 0.0253 0.0402 0.0222
Trichomonas vaginalis cyclins, putative 0.0169 0.0185 0.0557

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 3.44 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 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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