Detailed information for compound 1060236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.59 | Formula: C29H33N3O4
  • H donors: 2 H acceptors: 2 LogP: 3.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]([C@@H](NC(=O)c1ccccc1)Cc1ccccc1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C29H33N3O4/c33-26(25(17-22-7-3-1-4-8-22)30-29(34)24-9-5-2-6-10-24)20-32-15-13-31(14-16-32)19-23-11-12-27-28(18-23)36-21-35-27/h1-12,18,25-26,33H,13-17,19-21H2,(H,30,34)/t25-,26+/m0/s1
  • InChiKey: UIZNVHAZJLCDDN-IZZNHLLZSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0027 0.2616 0.2616
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.3374 0.3374
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0053 0.9226 0.9226
Onchocerca volvulus 0.0056 1 0.5
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0036 0.4956 0.4956
Echinococcus granulosus lamin dm0 0.0056 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.3374 0.3374
Schistosoma mansoni hypothetical protein 0.0036 0.4956 0.4956
Echinococcus multilocularis lamin 0.0056 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.9226 0.9226
Loa Loa (eye worm) intermediate filament protein 0.0056 1 1
Schistosoma mansoni lamin 0.0056 1 1
Echinococcus granulosus intermediate filament protein 0.0056 1 1
Echinococcus multilocularis lamin dm0 0.0056 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.2355 0.2355
Schistosoma mansoni intermediate filament proteins 0.0056 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.9739 0.9739
Brugia malayi Intermediate filament tail domain containing protein 0.0056 1 1
Schistosoma mansoni lamin 0.0056 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.2355 0.2355
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.4956 0.4956
Echinococcus granulosus lamin 0.0056 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 1 1
Echinococcus multilocularis musashi 0.0056 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.9226 0.9226
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.9226 0.9226
Onchocerca volvulus 0.0056 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 38 % Cytotoxicity against mouse J774 cells assessed as cell viability at 100 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
Activity (ADMET) = 91 % Cytotoxicity against mouse J774 cells assessed as cell viability at 10 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
Activity (ADMET) = 100 % Cytotoxicity against mouse J774 cells assessed as cell viability at 0.1 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
Activity (ADMET) = 100 % Cytotoxicity against mouse J774 cells assessed as cell viability at 1 ug/mL after 24 hrs by MTT assay ChEMBL. 19403210
IC50 (functional) = 69.4 uM Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptake ChEMBL. 19403210

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

No literature references available for this target.

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