Detailed information for compound 1639591

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2226.54 | Formula: C89H156N44O22S
  • H donors: 37 H acceptors: 22 LogP: -11.73 Rotable bonds: 95
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H]1O[C@H](n2nnc(c2)COc2ccc(cc2)C[C@@H](C(=O)O)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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)CCCNC(=N)N)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C
  • InChi: 1S/C89H156N44O22S/c1-44(135)117-65-67(140)66(139)60(41-134)155-78(65)133-40-46(131-132-133)42-154-47-26-24-45(25-27-47)39-58(79(151)152)128-76(149)56(21-12-38-116-88(106)107)126-77(150)57(28-29-63(137)138)127-75(148)55(20-11-37-115-87(104)105)125-74(147)54(19-10-36-114-86(102)103)124-73(146)53(18-9-35-113-85(100)101)123-72(145)52(17-8-34-112-84(98)99)122-71(144)51(16-7-33-111-83(96)97)121-70(143)50(15-6-32-110-82(94)95)120-69(142)49(14-5-31-109-81(92)93)119-68(141)48(13-4-30-108-80(90)91)118-62(136)23-3-2-22-61-64-59(43-156-61)129-89(153)130-64/h24-27,40,48-61,64-67,78,134,139-140H,2-23,28-39,41-43H2,1H3,(H,117,135)(H,118,136)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,145)(H,124,146)(H,125,147)(H,126,150)(H,127,148)(H,128,149)(H,137,138)(H,151,152)(H4,90,91,108)(H4,92,93,109)(H4,94,95,110)(H4,96,97,111)(H4,98,99,112)(H4,100,101,113)(H4,102,103,114)(H4,104,105,115)(H4,106,107,116)(H2,129,130,153)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66+,67-,78-/m0/s1
  • InChiKey: BMXHLJRMOGFUHR-QFUABLEFSA-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
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0681 1 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0448 0.5392 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0552 0.7446 1
Loa Loa (eye worm) hypothetical protein 0.0552 0.7446 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0681 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0681 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0375 0.3949 0.5392
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0681 1 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.051 0.661 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0681 1 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0681 1 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0406 0.4556 0.8166
Loa Loa (eye worm) glutamate receptor 0.0448 0.5392 0.7241
Echinococcus granulosus metabotropic glutamate receptor 5 0.0552 0.7446 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0681 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 28.03 % Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc at 50 uM after 1 hr by methylene blue staining analysis relative to biotin-r9YDRREY ChEMBL. 22421276
Inhibition (binding) = 39.63 % Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc at 100 uM after 1 hr using methylene blue staining relative to biotin-r9YDRREY ChEMBL. 22421276

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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