Detailed information for compound 404694

Basic information

Technical information
  • TDR Targets ID: 404694
  • Name: thielocin B3
  • MW: 1131.18 | Formula: C62H66O20
  • H donors: 6 H acceptors: 12 LogP: 13.57 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1c(C)c(OC(=O)c2c(C)cc(c(c2O)Cc2c(C)c(C(=O)Oc3c(C)c(C)c(c(c3C)OC)C(=O)Oc3c(C)c(C)c(c(c3C)OC)C(=O)O)c(c(c2O)C)O)O)c(c(c1C(=O)Oc1c(C)c(C)c(c(c1C)OC)C(=O)O)C)C
  • InChi: 1S/C62H66O20/c1-22-20-39(63)38(48(66)40(22)59(71)79-51-29(8)25(4)44(55(77-18)35(51)14)61(73)81-49-27(6)23(2)42(57(67)68)53(75-16)33(49)12)21-37-31(10)41(47(65)32(11)46(37)64)60(72)80-52-30(9)26(5)45(56(78-19)36(52)15)62(74)82-50-28(7)24(3)43(58(69)70)54(76-17)34(50)13/h20,63-66H,21H2,1-19H3,(H,67,68)(H,69,70)
  • InChiKey: JTCPZOPVHBLBQO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Phospholipase A2 group IIA Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Phospholipase A2 group IIA   146 aa 131 aa 31.3 %
Trypanosoma brucei hypothetical protein, conserved Phospholipase A2 group IIA   146 aa 121 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.022 1 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.022 1 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.022 1 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.022 1 1
Loa Loa (eye worm) hypothetical protein 0.022 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 43.7 % Inhibition of A-23,187 stimulated Thromboxane B2 production from rat platelets by 10 uM. ChEMBL. 8978846
Activity (functional) = 60.3 % Inhibition of A-23,187 stimulated Arachadonic acid production from rat platelets by 10 uM. ChEMBL. 8978846
IC50 (binding) = 0.012 mM In vitro inhibition of rat secretory Phospholipase A2 (group II). ChEMBL. 8978846
IC50 (binding) = 0.012 mM In vitro inhibition of rat secretory Phospholipase A2 (group II). ChEMBL. 8978846
IC50 (binding) = 0.076 mM In vitro inhibition of human recombinant secretory Phospholipase A2 (group II). ChEMBL. 8978846
IC50 (binding) = 0.076 mM In vitro inhibition of human recombinant secretory Phospholipase A2 (group II). ChEMBL. 8978846
IC50 (binding) = 18 mM In vitro inhibition of human recombinant secretory Phospholipase A2 (group I). ChEMBL. 8978846
IC50 (binding) = 18 mM In vitro inhibition of human recombinant secretory Phospholipase A2 (group I). ChEMBL. 8978846

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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