Detailed information for compound 289058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.472 | Formula: C24H25N3O5
  • H donors: 3 H acceptors: 5 LogP: 0.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNCCc1c2Cn3c(c2nc2c1cccc2)cc1c(c3=O)COC(=O)C1(O)CC
  • InChi: 1S/C24H25N3O5/c1-2-24(31)18-11-20-21-16(12-27(20)22(29)17(18)13-32-23(24)30)14(7-8-25-9-10-28)15-5-3-4-6-19(15)26-21/h3-6,11,25,28,31H,2,7-10,12-13H2,1H3
  • InChiKey: FQDACYMEFXKAFU-UHFFFAOYSA-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
Echinococcus multilocularis acetylcholinesterase 0.0312 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0086 0 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0262 0.7806 0.5
Echinococcus multilocularis acetylcholinesterase 0.0312 1 1
Plasmodium vivax DNA topoisomerase II, putative 0.0262 0.7806 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0236 0.6635 1
Echinococcus multilocularis carboxylesterase 5A 0.0312 1 1
Brugia malayi Carboxylesterase family protein 0.0312 1 1
Loa Loa (eye worm) hypothetical protein 0.0312 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0312 1 1
Loa Loa (eye worm) carboxylesterase 0.0312 1 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0262 0.7806 1
Loa Loa (eye worm) hypothetical protein 0.0312 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0236 0.6635 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0086 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0312 1 1
Leishmania major DNA topoisomerase ii 0.0236 0.6635 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.019 0.4608 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0312 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0142 0.2486 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0236 0.6635 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.019 0.4608 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0262 0.7806 0.7474
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0086 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.3978 0.3067
Echinococcus granulosus carboxylesterase 5A 0.0312 1 1
Giardia lamblia DNA topoisomerase II 0.0251 0.7293 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.3978 0.3067
Onchocerca volvulus DNA topoisomerase 2 homolog 0.019 0.4608 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0086 0 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0262 0.7806 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0262 0.7806 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0236 0.6635 1
Echinococcus granulosus acetylcholinesterase 0.0312 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.63 uM Cytotoxicity against CAOV-3 human tumor cell lines ChEMBL. No reference
IC50 (functional) = 8.79 uM Cytotoxicity against DLD-1 human tumor cell lines ChEMBL. No reference
IC50 (functional) = 8.79 uM Cytotoxicity against DLD-1 human tumor cell lines ChEMBL. No reference
IC50 (functional) = 13.03 uM Cytotoxicity against L1210 tumor cell lines in mice ChEMBL. No reference
IC50 (functional) = 13.03 uM Cytotoxicity against L1210 tumor cell lines in mice ChEMBL. No reference
IC50 (functional) = 23.31 uM Cytotoxicity against A-172 human tumor cell lines ChEMBL. No reference
IC50 (functional) = 23.31 uM Cytotoxicity against A-172 human tumor cell lines ChEMBL. No reference
IC50 (functional) = 47.76 uM Cytotoxicity against KATO-III human tumor cell lines ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Mus musculus ChEMBL23

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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