Detailed information for compound 35667

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.577 | Formula: C31H29N3O8
  • H donors: 3 H acceptors: 6 LogP: 2.9 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCC(n1cccc(c1=O)NC(=O)c1ccc2c(c1)cccc2)C(=O)N[C@H](C(=O)COc1ccccc1)CC(=O)O
  • InChi: 1S/C31H29N3O8/c1-41-18-26(30(39)33-25(17-28(36)37)27(35)19-42-23-10-3-2-4-11-23)34-15-7-12-24(31(34)40)32-29(38)22-14-13-20-8-5-6-9-21(20)16-22/h2-16,25-26H,17-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
  • InChiKey: DTFHGPRVTVQJLI-PMCHYTPCSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No 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
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major C-8 sterol isomerase-like protein 0.1856 0.7543 0.5
Loa Loa (eye worm) hypothetical protein 0.0949 0.3754 0.3754
Echinococcus multilocularis caspase 2 0.0071 0.0089 0.0089
Loa Loa (eye worm) solute carrier family 6 member 4 0.0147 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.0147 0.0407 0.0407
Loa Loa (eye worm) norepinephrine transporter 0.0147 0.0407 0.0407
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.0089 0.0089
Echinococcus granulosus vesicular acetylcholine transporter 0.2445 1 1
Loa Loa (eye worm) serotonin transporter b 0.0147 0.0407 0.0407
Echinococcus multilocularis serotonin transporter 0.0147 0.0407 0.0407
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.0407 0.0407
Treponema pallidum sodium- and chloride- dependent transporter 0.0147 0.0407 0.5
Echinococcus granulosus serotonin transporter 0.0147 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.0147 0.0407 0.0407
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.0407 0.0407
Onchocerca volvulus 0.0147 0.0407 0.0407
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2445 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1856 0.7543 0.7543
Brugia malayi Cell death protein 3 precursor 0.0071 0.0089 0.0089
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.0089 0.0089
Schistosoma mansoni vesicular acetylcholine transporter 0.2445 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.0071 0.0089 0.0089
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1856 0.7543 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.0407 0.0407
Trypanosoma brucei C-8 sterol isomerase, putative 0.1856 0.7543 0.5
Echinococcus granulosus caspase 2 0.0071 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.1856 0.7543 0.7543
Echinococcus multilocularis vesicular acetylcholine transporter 0.2445 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2445 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.1 nM Reversible inhibition of recombinant human IL-1 beta converting enzyme. ChEMBL. No reference
Ki (binding) = 7.1 nM Reversible inhibition of recombinant human IL-1 beta converting enzyme. ChEMBL. No reference

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

No literature references available for this target.

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