Detailed information for compound 402644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1300.43 | Formula: C62H81N19O13
  • H donors: 17 H acceptors: 15 LogP: -3.99 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N)CCCCN)Cc1c[nH]c2c1cccc2)CC(=O)O)Cc1nc[nH]c1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1NCCC1=O)Cc1nc[nH]c1
  • InChi: 1S/C62H81N19O13/c63-18-7-5-14-42(74-55(87)44(22-34-27-69-40-12-3-1-10-38(34)40)76-58(90)47(25-37-30-67-33-73-37)80-61(93)53-50(82)17-20-68-53)54(86)78-46(24-36-29-66-32-72-36)57(89)79-48(26-52(84)85)59(91)77-45(23-35-28-70-41-13-4-2-11-39(35)41)56(88)75-43(15-6-8-19-64)62(94)81-21-9-16-49(81)60(92)71-31-51(65)83/h1-4,10-13,27-30,32-33,42-49,53,68-70H,5-9,14-26,31,63-64H2,(H2,65,83)(H,66,72)(H,67,73)(H,71,92)(H,74,87)(H,75,88)(H,76,90)(H,77,91)(H,78,86)(H,79,89)(H,80,93)(H,84,85)/t42-,43-,44-,45-,46-,47-,48-,49+,53+/m0/s1
  • InChiKey: KTJUXYOYHMGTIF-DLUYKHSQSA-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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Plasmodium falciparum serine/threonine protein kinase, putative 0.0056 0.0695 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0056 0.0695 0.1447
Trichomonas vaginalis AGC family protein kinase 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Toxoplasma gondii target of rapamycin (TOR), putative 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0507 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Leishmania major hypothetical protein, conserved 0.0184 0.334 1
Loa Loa (eye worm) AUR protein kinase 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Schistosoma mansoni protein kinase 0.0056 0.0695 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0056 0.0695 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0056 0.0695 0.0436
Echinococcus granulosus aurora kinase A 0.0056 0.0695 0.0436
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Echinococcus multilocularis aurora kinase A 0.0056 0.0695 0.0436
Toxoplasma gondii aurora kinase 0.0056 0.0695 1
Brugia malayi serine/threonine-protein kinase 6 0.0056 0.0695 1
Brugia malayi serine/threonine kinase 12 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Giardia lamblia Aurora kinase 0.0056 0.0695 1
Loa Loa (eye worm) AUR protein kinase 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0271 0.3897
Trypanosoma brucei aurora B kinase 0.0056 0.0695 1
Entamoeba histolytica protein kinase , putative 0.0056 0.0695 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0035 0.0271 0.3897
Entamoeba histolytica protein kinase, putative 0.0056 0.0695 1
Entamoeba histolytica protein kinase, putative 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Loa Loa (eye worm) AUR protein kinase 0.0056 0.0695 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0035 0.0271 0.3897
Leishmania major protein kinase, putative 0.0056 0.0695 0.1381
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.0695 1
Trichomonas vaginalis AGC family protein kinase 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0056 0.0695 1
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.32 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0056 0.0695 0.0436
Trichomonas vaginalis AGC family protein kinase 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0056 0.0695 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0695 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Trichomonas vaginalis AGC family protein kinase 0.0056 0.0695 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0271 0.3897
Brugia malayi serine/threonine protein kinase 6 0.0056 0.0695 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 15 % The concentration to inhibit colony formation of PC3 human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 15 % The concentration to inhibit colony formation of PC3 human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 21 % The concentration to inhibit colony formation of Ishikawa human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 21 % The concentration to inhibit colony formation of Ishikawa human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 35 % The concentration to inhibit colony formation of MDA-MB-231 human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 35 % The concentration to inhibit colony formation of MDA-MB-231 human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 40 % The concentration to inhibit colony formation of MCF-7 human tumour cell lines ChEMBL. 9341910
Inhibition (functional) = 40 % The concentration to inhibit colony formation of MCF-7 human tumour cell lines ChEMBL. 9341910

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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