Detailed information for compound 401406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1219.36 | Formula: C67H88F4N2O10P2
  • H donors: 4 H acceptors: 8 LogP: 13.19 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCC(=O)N([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2N(C(=O)CCCCC)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)C)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
  • InChi: 1S/C67H88F4N2O10P2/c1-5-7-9-12-62(74)72(42-44-14-20-48(21-15-44)66(68,69)84(76,77)78)60-32-30-58-56-26-18-46-40-50(24-28-52(46)54(56)34-36-64(58,60)3)82-38-11-39-83-51-25-29-53-47(41-51)19-27-57-55(53)35-37-65(4)59(57)31-33-61(65)73(63(75)13-10-8-6-2)43-45-16-22-49(23-17-45)67(70,71)85(79,80)81/h14-17,20-25,28-29,40-41,54-61H,5-13,18-19,26-27,30-39,42-43H2,1-4H3,(H2,76,77,78)(H2,79,80,81)/t54-,55-,56-,57-,58+,59+,60+,61+,64+,65+/m1/s1
  • InChiKey: HDUINQYUPGAOSN-RQEMFQSRSA-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 zeta-chain (TCR) associated protein kinase 70kDa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
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 PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trypanosoma cruzi hypothetical protein, conserved 0.1748 0.3294 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Toxoplasma gondii target of rapamycin (TOR), putative 0.0348 0.0405 1
Giardia lamblia GTOR 0.0348 0.0405 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Schistosoma mansoni tyrosine kinase 0.0258 0.0219 0.5412
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0348 0.0405 0.0978
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0348 0.0405 0.0978
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0348 0.0405 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.0232 0.0232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0348 0.0405 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0348 0.0405 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0348 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Schistosoma mansoni tyrosine kinase 0.0264 0.0232 0.572
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0196 0.0092 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0348 0.0405 0.0978
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0348 0.0405 0.0405
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0348 0.0405 0.0978
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0348 0.0405 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.0232 0.0232
Schistosoma mansoni fkbp-rapamycin associated protein 0.0196 0.0092 0.2269
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0348 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0138 0.3411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0348 0.0405 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0196 0.0092 0.2269
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0348 0.0405 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0348 0.0405 1
Echinococcus multilocularis serine protein kinase ATM 0.0196 0.0092 0.0092
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0348 0.0405 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0219 0.0138 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0196 0.0092 0.2269
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0219 0.0138 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0196 0.0092 0.2269
Leishmania major hypothetical protein, conserved 0.1815 0.3432 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0348 0.0405 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0348 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0219 0.0138 0.3411
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0348 0.0405 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.4998 1 1
Echinococcus granulosus serine protein kinase ATM 0.0196 0.0092 0.0092
Trichomonas vaginalis conserved hypothetical protein 0.0219 0.0138 0.3411
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0196 0.0092 0.0092
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0348 0.0405 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.25 uM Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70 ChEMBL. No reference
IC50 (functional) = 0.25 uM Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70 ChEMBL. No reference
IC50 (functional) = 1.9 uM Cellular activity was measured by an IL-2 luciferase reporter gene assay on a Jurkat human T cell line activated by anti-CD28 and anti-TCR antibodies ChEMBL. No reference
IC50 (functional) = 1.9 uM Cellular activity was measured by an IL-2 luciferase reporter gene assay on a Jurkat human T cell line activated by anti-CD28 and anti-TCR antibodies ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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