Detailed information for compound 402290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1337.53 | Formula: C57H56N14O13S6
  • H donors: 9 H acceptors: 19 LogP: 2.59 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: COCc1sc2nc1C(=O)NCC(=O)NC(c1scc(n1)c1scc(n1)c1c(c3nc(C(=O)N[C@H](c4nc(C(=O)N[C@H]2C(C)C)c(C)s4)CC(=O)NC)cs3)ccc(n1)c1scc(n1)C(=O)N1CC(C1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)C(c1ccccc1)O
  • InChi: 1S/C57H56N14O13S6/c1-24(2)40-55-70-43(36(90-55)19-84-5)48(79)59-16-38(73)67-44(45(76)26-9-7-6-8-10-26)54-65-34(22-88-54)52-63-32(20-86-52)42-28(50-64-33(21-85-50)47(78)62-31(15-37(72)58-4)53-69-41(25(3)89-53)49(80)68-40)11-12-29(60-42)51-66-35(23-87-51)56(81)71-17-27(18-71)46(77)61-30(57(82)83)13-14-39(74)75/h6-12,20-24,27,30-31,40,44-45,76H,13-19H2,1-5H3,(H,58,72)(H,59,79)(H,61,77)(H,62,78)(H,67,73)(H,68,80)(H,74,75)(H,82,83)/t30-,31+,40+,44?,45?/m1/s1
  • InChiKey: ZCXMEPUAAGMRNW-PCFDHPDKSA-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 0.0076 0.0114 0.4728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Loa Loa (eye worm) phosphatidylinositol 3 0.0178 0.0408 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0047 0.0028 0.0801
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0035 0.0699
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0047 0.0028 0.0379
Loa Loa (eye worm) hypothetical protein 0.0078 0.0117 0.248
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0112 0.0217 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0047 0.0028 0.0379
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0076 0.0114 0.0987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Toxoplasma gondii target of rapamycin (TOR), putative 0.0076 0.0114 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0076 0.0114 0.0987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.0028 0.0379
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0061 0.007 0.6195
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Entamoeba histolytica hypothetical protein 0.0092 0.0159 0.7047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0092 0.0159 0.7047
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0078 0.0117 0.0096
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0076 0.0114 0.0987
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0076 0.0114 0.4728
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0076 0.0114 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0049 0.0035 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Echinococcus multilocularis thymidine phosphorylase 0.3497 1 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0076 0.0114 0.0987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0112 0.0217 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0076 0.0114 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0076 0.0114 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0198 0.0466 0.0446
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0076 0.0114 0.4728
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0086 0.0142 0.619
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0076 0.0114 0.4728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0047 0.0028 0.0379
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0076 0.0114 0.208
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0076 0.0114 0.4728
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0112 0.0217 0.2088
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0987 0.2746 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0058 0.0059 0.1954
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0076 0.0114 0.0093
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0076 0.0114 0.0093
Loa Loa (eye worm) phosphatidylinositol 3 0.0076 0.0114 0.239
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Loa Loa (eye worm) phosphatidylinositol 3 0.0076 0.0114 0.239
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0047 0.0028 0.0379
Leishmania major hypothetical protein, conserved 0.0386 0.1008 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.0128 0.5472
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0112 0.0217 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0047 0.0028 0.0379
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0112 0.0217 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0078 0.0117 0.4906
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0198 0.0466 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0076 0.0114 0.0093
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0095 0.0168 0.7486
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0047 0.0028 0.0079
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.0128 0.5472
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0049 0.0035 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.3497 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0035 0.0353
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0076 0.0114 0.0987
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0076 0.0114 0.0093
Giardia lamblia GTOR 0.0076 0.0114 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Trichomonas vaginalis PIKK family atypical protein kinase 0.0049 0.0035 0.0699
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0047 0.0028 0.0167
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0076 0.0114 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.1057 0.2949 0.2934
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0078 0.0117 0.0096
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0112 0.0217 0.2088
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0198 0.0466 0.0446
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0112 0.0217 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0076 0.0114 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0076 0.0114 0.208
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1057 0.2949 0.2934
Mycobacterium ulcerans thymidine phosphorylase 0.3497 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0369 0.0959 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0076 0.0114 0.4728

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against methicillin sensitive Staphylococcus aureus ATCC 25923 ChEMBL. 14505638
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against methicillin resistant Staphylococcus aureus (MRSA) ATTC33591 ChEMBL. 14505638
S > 2.8 mg ml-1 Aqueous solubility ChEMBL. 14505638

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

1 literature reference was collected for this gene.

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