Detailed information for compound 1762337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1229.43 | Formula: C59H88N16O13
  • H donors: 18 H acceptors: 13 LogP: -2.27 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)[C@H](O)C)CN)[C@H](O)C)NC(=O)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C59H88N16O13/c1-32(2)29-44-55(84)69-39(19-24-60)50(79)68-42(22-27-63)54(83)74-47(33(3)76)58(87)65-28-23-43(52(81)67-40(20-25-61)51(80)72-45(56(85)71-44)30-35-11-7-5-8-12-35)70-57(86)46(31-64)73-59(88)48(34(4)77)75-53(82)41(21-26-62)66-49(78)38-17-15-37(16-18-38)36-13-9-6-10-14-36/h5-18,32-34,39-48,76-77H,19-31,60-64H2,1-4H3,(H,65,87)(H,66,78)(H,67,81)(H,68,79)(H,69,84)(H,70,86)(H,71,85)(H,72,80)(H,73,88)(H,74,83)(H,75,82)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1
  • InChiKey: RMXUDZRPWDUCEE-GKNWDAHMSA-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 calcium:calmodulin dependent protein kinase I 0.004 0.0343 0.0346
Brugia malayi Protein kinase domain containing protein 0.0533 0.993 1
Echinococcus multilocularis serine threonine protein kinase 0.0203 0.3511 0.3536
Entamoeba histolytica protein kinase, putative 0.004 0.0344 0.0979
Trichomonas vaginalis STE family protein kinase 0.0203 0.3511 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0533 0.993 1
Brugia malayi STE20-like kinase MST 0.0441 0.8149 0.8206
Echinococcus multilocularis myosin iiia 0.0105 0.1598 0.1609
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0023 0 0.5
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0441 0.8149 0.8206
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0203 0.3511 1
Echinococcus granulosus serine:threonine protein kinase 3 0.0441 0.8149 0.8149
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.004 0.0343 0.0343
Giardia lamblia Kinase, STE STE20 0.0105 0.1598 0.5
Echinococcus multilocularis serine:threonine protein kinase 3 0.0441 0.8149 0.8206
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0105 0.1598 1
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0105 0.1598 0.455
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0344 0.0556
Plasmodium falciparum protein kinase, putative 0.0203 0.3511 1
Entamoeba histolytica protein kinase, putative 0.0203 0.3511 1
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0105 0.1598 0.455
Echinococcus granulosus serine:threonine protein kinase Chk2 0.004 0.0344 0.0344
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0533 0.993 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.004 0.0344 0.0346
Schistosoma mansoni serine/threonine protein kinase 0.0166 0.279 0.4513
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.3511 0.568
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0203 0.3511 0.3536
Brugia malayi Protein kinase domain containing protein 0.0166 0.279 0.281
Entamoeba histolytica protein kinase, putative 0.004 0.0344 0.0979
Trichomonas vaginalis STE family protein kinase 0.0203 0.3511 1
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0105 0.1598 1
Echinococcus granulosus serine threonine protein kinase 0.0203 0.3511 0.3511
Trichomonas vaginalis STE family protein kinase 0.0105 0.1598 0.455
Schistosoma mansoni ste20-related kinase 0.034 0.6182 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0166 0.279 0.281
Leishmania major protein kinase, putative 0.0105 0.1598 1
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0105 0.1598 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 mg/L Antibacterial activity against polymyxin-sensitive Escherichia coli isolate 1 assessed as growth inhibition by broth microdilution method ChEMBL. 23735048
TC50 (ADMET) = 28 uM Cytotoxicity against human RPTEC after 24 hrs by LDH assay ChEMBL. 23735048

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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