Detailed information for compound 378227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1259.29 | Formula: C55H74N18O17
  • H donors: 19 H acceptors: 17 LogP: -7.66 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)Nc1cccc(c1)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)O)CCCN=C(N)N)Cc1ccccc1)CC(=O)O)CCCN=C(N)N
  • InChi: 1S/C55H74N18O17/c56-25-40(74)68-34(16-8-18-61-54(57)58)48(84)64-28-43(77)70-37(23-45(79)80)51(87)72-36(20-30-10-3-1-4-11-30)50(86)66-26-41(75)67-33-15-7-14-32(22-33)47(83)63-27-42(76)69-35(17-9-19-62-55(59)60)49(85)65-29-44(78)71-38(24-46(81)82)52(88)73-39(53(89)90)21-31-12-5-2-6-13-31/h1-7,10-15,22,34-39H,8-9,16-21,23-29,56H2,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,67,75)(H,68,74)(H,69,76)(H,70,77)(H,71,78)(H,72,87)(H,73,88)(H,79,80)(H,81,82)(H,89,90)(H4,57,58,61)(H4,59,60,62)/t34-,35-,36-,37-,38-,39-/m0/s1
  • InChiKey: SULJSZZZZRLOEB-BGBFCPIGSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1903 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0075 0.0138 0.2269
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0075 0.0138 0.0092
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0133 0.0449 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Leishmania major hypothetical protein, conserved 0.0691 0.3462 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0075 0.0138 0.0414
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0133 0.0449 0.1352
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0083 0.0184 0.1478
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0133 0.0449 1
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.0046 0.1025
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Giardia lamblia GTOR 0.0133 0.0449 0.5
Schistosoma mansoni fkbp-rapamycin associated protein 0.0075 0.0138 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0133 0.0449 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0133 0.0449 0.0405
Loa Loa (eye worm) phosphatidylinositol 3 0.0133 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0075 0.0138 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0133 0.0449 0.1352
Loa Loa (eye worm) hypothetical protein 0.0083 0.0184 0.4087
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0133 0.0449 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0075 0.0138 0.0092
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0133 0.0449 0.1352
Loa Loa (eye worm) hypothetical protein 0.0075 0.0138 0.3062
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0133 0.0449 0.0405
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0133 0.0449 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0133 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0083 0.0184 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0075 0.0138 0.0414
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0133 0.0449 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0133 0.0449 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0075 0.0138 0.2269
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0133 0.0449 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0133 0.0449 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0046 0.1025
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0083 0.0184 0.4087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0133 0.0449 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0133 0.0449 1
Echinococcus multilocularis serine protein kinase ATM 0.0075 0.0138 0.0092
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0184 0.4087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0075 0.0138 0.3062
Echinococcus granulosus serine protein kinase ATM 0.0075 0.0138 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.0449 1
Trypanosoma cruzi hypothetical protein, conserved 0.0666 0.3325 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19 uM In vitro inhibition of ADP induced human platelet aggregation in platelet rich plasma(PRP) and presence of Tris buffer. ChEMBL. No reference
IC50 (functional) = 19 uM In vitro inhibition of ADP induced human platelet aggregation in platelet rich plasma(PRP) and presence of Tris buffer. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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