Detailed information for compound 378898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1169.33 | Formula: C56H80N16O12
  • H donors: 15 H acceptors: 12 LogP: -2.88 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CCCN=C(N)N)C(C)C)CC(=O)N)CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C
  • InChi: 1S/C56H80N16O12/c1-6-29(4)46(71-51(80)40(24-32-27-64-37-16-10-8-14-34(32)37)68-48(77)35(57)23-31-26-63-36-15-9-7-13-33(31)36)54(83)67-39(19-20-44(74)75)50(79)69-41(25-43(58)73)52(81)70-45(28(2)3)55(84)72-22-12-18-42(72)53(82)66-38(17-11-21-62-56(60)61)49(78)65-30(5)47(59)76/h7-10,13-16,26-30,35,38-42,45-46,63-64H,6,11-12,17-25,57H2,1-5H3,(H2,58,73)(H2,59,76)(H,65,78)(H,66,82)(H,67,83)(H,68,77)(H,69,79)(H,70,81)(H,71,80)(H,74,75)(H4,60,61,62)/t29-,30-,35-,38-,39-,40-,41-,42+,45-,46-/m0/s1
  • InChiKey: UVEYISJIAPKWFI-MOCFKIJKSA-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
Loa Loa (eye worm) hypothetical protein 0.0068 0.0594 0.0728
Echinococcus multilocularis tyrosine protein kinase Abl 0.0114 0.1298 0.3396
Echinococcus granulosus tyrosine protein kinase Fyn 0.0035 0.0103 0.0262
Echinococcus granulosus transcription factor collier 0.003 0.0019 0.0043
Echinococcus multilocularis exocyst complex component 2 0.003 0.0019 0.0043
Brugia malayi plexin A 0.0167 0.2093 0.2573
Onchocerca volvulus 0.0137 0.1645 0.7665
Loa Loa (eye worm) hypothetical protein 0.0038 0.0139 0.0168
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0035 0.0103 0.0262
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0032 0.0054 0.0135
Brugia malayi serine/threonine protein kinase 6 0.0057 0.0426 0.0521
Schistosoma mansoni protein kinase 0.0057 0.0426 0.1115
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0057 0.0426 0.0379
Brugia malayi Sema domain containing protein 0.0068 0.0594 0.0728
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0035 0.0103 0.0269
Schistosoma mansoni ephrin receptor 0.0036 0.0114 0.0299
Loa Loa (eye worm) sema domain-containing protein 0.0068 0.0594 0.0728
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0057 0.0426 0.4585
Loa Loa (eye worm) hypothetical protein 0.0038 0.0139 0.0168
Echinococcus multilocularis hypothetical protein 0.0068 0.0594 0.1551
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0057 0.0426 0.1109
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0426 1
Schistosoma mansoni tyrosine kinase 0.0281 0.3816 1
Echinococcus granulosus semaphorin 1A 0.0068 0.0594 0.1551
Schistosoma mansoni tyrosine kinase 0.0228 0.3025 0.7927
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0035 0.0103 0.0262
Echinococcus multilocularis roundabout 2 0.0052 0.0353 0.0919
Echinococcus granulosus roundabout 2 0.0052 0.0353 0.0919
Onchocerca volvulus 0.0138 0.1662 0.7745
Echinococcus granulosus tyrosine protein kinase Fyn 0.0035 0.0103 0.0262
Brugia malayi hypothetical protein 0.0068 0.0594 0.0728
Schistosoma mansoni tyrosine kinase 0.0035 0.0103 0.0269
Brugia malayi IPT/TIG domain containing protein 0.003 0.0019 0.002
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0057 0.0426 0.1109
Loa Loa (eye worm) sema domain-containing protein 0.0068 0.0594 0.0728
Echinococcus granulosus neuroglian 0.0035 0.0093 0.0237
Loa Loa (eye worm) hypothetical protein 0.0125 0.1468 0.1804
Echinococcus granulosus aurora kinase A 0.0057 0.0426 0.1109
Schistosoma mansoni hypothetical protein 0.0068 0.0594 0.1556
Entamoeba histolytica fatty acid elongase, putative 0.009 0.0925 1
Schistosoma mansoni tyrosine kinase 0.0035 0.0103 0.0269
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0035 0.0103 0.0262
Loa Loa (eye worm) SRC-1 0.0035 0.0103 0.0123
Brugia malayi Protein kinase domain containing protein 0.0566 0.8128 1
Schistosoma mansoni fibrocystin l 0.003 0.0019 0.005
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.069 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.0426 0.1115
Loa Loa (eye worm) plexin A 0.0167 0.2093 0.2574
Brugia malayi serine/threonine-protein kinase 6 0.0057 0.0426 0.0521
Schistosoma mansoni tyrosine kinase 0.0029 0.0003 0.0007
Echinococcus granulosus tyrosine protein kinase Fyn 0.0035 0.0103 0.0262
Schistosoma mansoni ephrin receptor 0.0147 0.1797 0.4708
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0426 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.0103 0.0262
Schistosoma mansoni tyrosine kinase 0.0035 0.0103 0.0269
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0057 0.0426 0.4585
Echinococcus granulosus tyrosine protein kinase Src64B 0.0035 0.0103 0.0262
Entamoeba histolytica fatty acid elongase, putative 0.009 0.0925 1
Echinococcus multilocularis c src tyrosine kinase 0.0035 0.0103 0.0262
Brugia malayi hypothetical protein 0.0038 0.0153 0.0185
Schistosoma mansoni nephrin 0.0049 0.0307 0.0805
Entamoeba histolytica hypothetical protein 0.003 0.0019 0.0179
Echinococcus granulosus exocyst complex component 2 0.003 0.0019 0.0043
Onchocerca volvulus 0.0125 0.1468 0.6839
Echinococcus granulosus plexin a4 0.0167 0.2093 0.5481
Entamoeba histolytica protein kinase domain containing protein 0.0057 0.0426 0.4585
Brugia malayi Immunoglobulin I-set domain containing protein 0.0291 0.397 0.4883
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.069 1 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0036 0.0114 0.0292
Toxoplasma gondii aurora kinase 0.0057 0.0426 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0032 0.0054 0.0063
Brugia malayi Fibronectin type III domain containing protein 0.0038 0.0153 0.0185
Trypanosoma brucei aurora B kinase 0.0057 0.0426 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0038 0.0153 0.0185
Brugia malayi Plexin repeat family protein 0.0137 0.1645 0.2021
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.0103 0.0262
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0426 1
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0281 0.3816 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0153 0.0185
Schistosoma mansoni plexin 0.0137 0.1645 0.431
Loa Loa (eye worm) hypothetical protein 0.003 0.0019 0.002
Loa Loa (eye worm) AUR protein kinase 0.0057 0.0426 0.0521
Schistosoma mansoni semaphorin 5-related 0.0068 0.0594 0.1556
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0035 0.0103 0.0262
Schistosoma mansoni plexin 0.0069 0.0622 0.1629
Brugia malayi Tyrosine-protein kinase abl-1 0.0128 0.1501 0.1844
Schistosoma mansoni hypothetical protein 0.003 0.0019 0.005
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0187 0.2405 0.2958
Echinococcus granulosus twitchin 0.0035 0.01 0.0255
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.069 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0036 0.0114 0.0292
Schistosoma mansoni tyrosine kinase 0.0035 0.01 0.0262
Loa Loa (eye worm) hypothetical protein 0.0068 0.0594 0.0728
Trypanosoma cruzi aurora B kinase, putative 0.0057 0.0426 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.069 1 0.5
Loa Loa (eye worm) AUR protein kinase 0.0057 0.0426 0.0521
Onchocerca volvulus 0.0068 0.0594 0.276
Entamoeba histolytica hypothetical protein 0.003 0.0019 0.0179
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0035 0.0103 0.0262
Loa Loa (eye worm) hypothetical protein 0.0069 0.0622 0.0762
Schistosoma mansoni tyrosine kinase 0.0035 0.0103 0.0269
Entamoeba histolytica protein kinase, putative 0.0057 0.0426 0.4585
Schistosoma mansoni cell adhesion molecule 0.0042 0.0199 0.0522
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0426 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0035 0.0103 0.0262
Echinococcus multilocularis aurora kinase A 0.0057 0.0426 0.1109
Loa Loa (eye worm) TK/EPH protein kinase 0.0182 0.2317 0.285
Giardia lamblia Aurora kinase 0.0057 0.0426 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0235 0.3128 0.3848
Echinococcus granulosus tyrosine protein kinase Src42A 0.0035 0.0103 0.0262
Entamoeba histolytica hypothetical protein 0.003 0.0019 0.0179
Echinococcus granulosus fibroblast growth factor receptor 4 0.0281 0.3816 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0019 0.002
Brugia malayi hypothetical protein 0.0068 0.0594 0.0728
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0032 0.0054 0.0135
Loa Loa (eye worm) TK/ALK protein kinase 0.0566 0.8125 1
Echinococcus granulosus semaphorin 5B 0.0068 0.0594 0.1551
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0035 0.0103 0.0262
Loa Loa (eye worm) hypothetical protein 0.0068 0.0594 0.0728
Brugia malayi ephrin receptor 1 precursor 0.0081 0.0794 0.0974
Echinococcus multilocularis neuroglian 0.0035 0.0093 0.0237
Onchocerca volvulus Tyrosine kinase homolog 0.017 0.2145 1
Brugia malayi DNA-binding protein LAG-1 0.003 0.0019 0.002
Brugia malayi Immunoglobulin I-set domain containing protein 0.0187 0.2405 0.2957
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.069 1 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0035 0.0103 0.0262
Loa Loa (eye worm) TK protein kinase 0.0291 0.397 0.4885
Echinococcus granulosus tyrosine protein kinase ABL1 0.0235 0.3128 0.8194
Brugia malayi serine/threonine kinase 12 0.0057 0.0426 0.0521
Echinococcus granulosus tyrosine protein kinase Lyn 0.0036 0.011 0.0281
Loa Loa (eye worm) hypothetical protein 0.003 0.0019 0.002
Loa Loa (eye worm) hypothetical protein 0.0038 0.0153 0.0185
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0281 0.3816 1
Entamoeba histolytica fatty acid elongase, putative 0.009 0.0925 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0114 0.1298 0.1594
Leishmania major protein kinase, putative 0.0057 0.0426 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.0679 0.0833
Loa Loa (eye worm) hypothetical protein 0.0068 0.0594 0.0728
Loa Loa (eye worm) hypothetical protein 0.0101 0.1095 0.1345
Entamoeba histolytica protein kinase, putative 0.0057 0.0426 0.4585
Schistosoma mansoni hypothetical protein 0.0068 0.0594 0.1556
Echinococcus multilocularis semaphorin 5B 0.0068 0.0594 0.1551
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.0103 0.0262
Schistosoma mansoni hypothetical protein 0.003 0.0019 0.005
Loa Loa (eye worm) hypothetical protein 0.003 0.0019 0.002
Echinococcus granulosus ephrin type A receptor 4 A 0.0147 0.1797 0.4705
Schistosoma mansoni tyrosine kinase 0.0029 0.0003 0.0007
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0035 0.0103 0.0262
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0057 0.0426 0.4585
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.0348 0.3745
Entamoeba histolytica tyrosin kinase, putative 0.0051 0.0348 0.3745
Brugia malayi Sema domain containing protein 0.0068 0.0594 0.0728
Brugia malayi Probable exocyst complex component Sec5 0.003 0.0019 0.002
Loa Loa (eye worm) hypothetical protein 0.0544 0.7796 0.9595
Entamoeba histolytica hypothetical protein 0.003 0.0019 0.0179
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0235 0.3128 0.8194
Schistosoma mansoni hypothetical protein 0.0069 0.0622 0.1629
Echinococcus multilocularis transcription factor collier 0.003 0.0019 0.0043
Loa Loa (eye worm) AUR protein kinase 0.0057 0.0426 0.0521
Entamoeba histolytica fatty acid elongase, putative 0.009 0.0925 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0281 0.3816 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.1645 0.2022
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.069 1 0.5
Echinococcus multilocularis plexin a4 0.0167 0.2093 0.5481
Loa Loa (eye worm) hypothetical protein 0.0068 0.0594 0.0728
Loa Loa (eye worm) hypothetical protein 0.0068 0.0594 0.0728
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.069 1 1
Echinococcus multilocularis ephrin type A receptor 4 A 0.0147 0.1797 0.4705
Brugia malayi SRC-1 0.0035 0.0103 0.0123
Echinococcus granulosus c src tyrosine kinase 0.0035 0.0103 0.0262
Entamoeba histolytica cell surface protease gp63, putative 0.003 0.0019 0.0179
Entamoeba histolytica fatty acid elongase, putative 0.009 0.0925 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0035 0.0103 0.0262
Entamoeba histolytica protein kinase , putative 0.0057 0.0426 0.4585
Loa Loa (eye worm) hypothetical protein 0.0038 0.0153 0.0185

Activities

Activity type Activity value Assay description Source Reference
pA2 (functional) = 5.43 Competitive antagonist activity on oxytocin contractile action in isolated rat uterus ChEMBL. 2066980

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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