Detailed information for compound 427762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2590.14 | Formula: C123H158ClN21O39
  • H donors: 35 H acceptors: 34 LogP: 1.69 Rotable bonds: 87
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCC[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(cc2)CCCC)CC(=O)N)[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)c1ccc(cc1)O)c1ccc(cc1)O)[C@H](O)C)Cc1ccccc1)CCCN)c1ccc(cc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)[C@H](O)C)c1ccc(cc1)O)c1ccc(c(c1)Cl)O)C(=O)N)c1ccc(cc1)O
  • InChi: 1S/C123H158ClN21O39/c1-9-10-16-62-21-23-69(24-22-62)106(164)135-82(52-86(127)155)108(166)129-53-76-102(104(128)162)183-121(179)96(70-35-46-83(154)77(124)51-70)145-105(163)59(6)131-111(169)80(49-57(2)3)132-87(156)54-130-113(171)91(64-25-36-71(150)37-26-64)142-116(174)90(61(8)149)139-118(176)93(68-33-44-75(45-34-68)180-123-103(100(160)98(158)85(56-147)182-123)184-122-101(161)99(159)97(157)84(55-146)181-122)141-110(168)78(19-14-47-125)133-112(170)81(50-63-17-12-11-13-18-63)136-115(173)89(60(7)148)138-119(177)94(66-29-40-73(152)41-30-66)144-120(178)95(67-31-42-74(153)43-32-67)143-114(172)88(58(4)5)137-109(167)79(20-15-48-126)134-117(175)92(140-107(76)165)65-27-38-72(151)39-28-65/h11-13,17-18,21-46,51,57-61,76,78-82,84-85,88-103,122-123,146-154,157-161H,9-10,14-16,19-20,47-50,52-56,125-126H2,1-8H3,(H2,127,155)(H2,128,162)(H,129,166)(H,130,171)(H,131,169)(H,132,156)(H,133,170)(H,134,175)(H,135,164)(H,136,173)(H,137,167)(H,138,177)(H,139,176)(H,140,165)(H,141,168)(H,142,174)(H,143,172)(H,144,178)(H,145,163)/t59-,60-,61-,76+,78-,79-,80+,81+,82+,84-,85-,88-,89+,90-,91+,92-,93+,94-,95+,96+,97-,98-,99+,100+,101+,102+,103+,122-,123+/m1/s1
  • InChiKey: SFMYVVAZWSSICB-LTJWZGFDSA-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
Brugia malayi Carboxylesterase family protein 0.2092 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.2092 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.2092 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.2092 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2092 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2092 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.2092 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.2092 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.2092 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.2092 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.2092 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.2092 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 47 % Toxicity assessed as hemolysis in erythrocytes at 90 mg/L ChEMBL. 17542573
Activity (ADMET) = 91 % Toxicity assessed as hemolysis in erythrocytes at 180 mg/L ChEMBL. 17542573
MIC (functional) < 0.03 mg/L Antibacterial activity against Streptococcus pyogenes C203 after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 0.25 mg/L Antibacterial activity against Staphylococcus aureus Smith after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 0.25 mg/L Antibacterial activity against Enterococcus faecalis after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 0.25 mg/L Antibacterial activity against vancomycin A-resistant Enterococcus faecalis after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 0.25 mg/L Antibacterial activity against Enterococcus faecium after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 0.25 mg/L Antibacterial activity against vancomycin A-resistant Enterococcus faecium clinical isolate after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 0.5 mg/L Antibacterial activity against methicillin-resistant Staphylococcus aureus clinical isolate after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 2 mg/L Antibacterial activity against vancomycin-intermediate resistant Staphylococcus aureus clinical isolate after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) = 4 mg/L Antibacterial activity against methicillin-resistant and vancomycin-intermediate resistant Staphylococcus aureus clinical isolate after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) > 32 mg/L Antibacterial activity against Escherichia coli SKF12140 after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) > 32 mg/L Antifungal activity against Candida albicans SKF2270 after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) > 32 mg/L Antibacterial activity against Escherichia coli SKF12140 after 24 hrs by broth microdilution method ChEMBL. 17542573
MIC (functional) > 32 mg/L Antifungal activity against Candida albicans SKF2270 after 24 hrs by broth microdilution method ChEMBL. 17542573

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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