Detailed information for compound 1781682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.546 | Formula: C28H27N5O3
  • H donors: 3 H acceptors: 3 LogP: 5.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc2c(c1)c(NCCCNC(=O)Nc1ccccc1)c1c(n2C)nc2c1cccc2
  • InChi: 1S/C28H27N5O3/c1-33-23-14-13-18(27(34)36-2)17-21(23)25(24-20-11-6-7-12-22(20)32-26(24)33)29-15-8-16-30-28(35)31-19-9-4-3-5-10-19/h3-7,9-14,17,29H,8,15-16H2,1-2H3,(H2,30,31,35)
  • InChiKey: CBHACDVRXLNFKR-UHFFFAOYSA-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
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.114508 1 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.072553 0.422069 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.114508 1 0.5
Toxoplasma gondii hypothetical protein 0.072553 0.422069 0.5
Chlamydia trachomatis peptide deformylase 0.072553 0.422069 0.5
Schistosoma mansoni hypothetical protein 0.0419125 0 0.5
Mycobacterium ulcerans peptide deformylase 0.072553 0.422069 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.072553 0.422069 0.5
Plasmodium falciparum peptide deformylase 0.072553 0.422069 0.5
Onchocerca volvulus Matrilysin homolog 0.0725958 0.422659 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0655611 0.325757 0.770732
Plasmodium vivax peptide deformylase, putative 0.072553 0.422069 0.5
Treponema pallidum polypeptide deformylase (def) 0.072553 0.422069 0.5
Loa Loa (eye worm) matrixin family protein 0.0785066 0.504079 1
Brugia malayi Matrixin family protein 0.0785066 0.504079 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.072553 0.422069 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.16 nM Antimalarial activity against chloroquine-sensitive erythrocytic stage of Plasmodium falciparum NF54 infected in human red blood cells assessed as growth inhibition after 48 hrs by [3H]-hypoxanthine incorporation assay ChEMBL. 23685569
Ratio IC50 (functional) = 13.5 Resistance index, ratio of IC50 for chloroquine-resistant erythrocytic stage of Plasmodium falciparum K1 to IC50 for chloroquine-sensitive erythrocytic stage of Plasmodium falciparum NF54 ChEMBL. 23685569

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23685569

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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