Detailed information for compound 1788421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.657 | Formula: C28H42N4O4
  • H donors: 6 H acceptors: 4 LogP: 2.49 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CCc1ccccc1O)NCCCNCCCCNCCCNC(=O)CCc1ccccc1O
  • InChi: 1S/C28H42N4O4/c33-25-11-3-1-9-23(25)13-15-27(35)31-21-7-19-29-17-5-6-18-30-20-8-22-32-28(36)16-14-24-10-2-4-12-26(24)34/h1-4,9-12,29-30,33-34H,5-8,13-22H2,(H,31,35)(H,32,36)
  • InChiKey: LNJVONNGUVLIBU-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 granulosus histone acetyltransferase MYST2 0.0123251 0.106788 0.19011
Schistosoma mansoni metabotropic glutamate receptor 0.00343051 0.00628256 0.00574261
Echinococcus granulosus chromobox protein 2 0.0187575 0.179472 0.320166
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00504152 0.0244864 0.042843
Echinococcus multilocularis polycomb protein SCMH1 0.0290821 0.296137 0.52892
Schistosoma mansoni phd finger protein 0.00435833 0.0167666 0.0162323
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0123251 0.106788 0.183802
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0413981 0.435304 0.777938
Schistosoma mansoni myelin transcription factor 1 myt1 0.0123251 0.106788 0.106303
Brugia malayi mbt repeat family protein 0.0313008 0.321207 0.554741
Plasmodium falciparum JmjC domain-containing protein, putative 0.00287452 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.00343051 0.00628256 0.0102699
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0117883 0.100723 0.179256
Schistosoma mansoni sex comb on midleg homolog 0.0290821 0.296137 0.295755
Echinococcus granulosus SAM and MBT domain containing protein 0.0450066 0.476078 0.850897
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0123251 0.106788 0.19011
Schistosoma mansoni jumonji/arid domain-containing protein 0.00958295 0.075803 0.0753008
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.00371014 0.00944223 0.0153953
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0117883 0.100723 0.179256
Schistosoma mansoni hypothetical protein 0.0413981 0.435304 0.434997
Brugia malayi mbt repeat family protein 0.0540783 0.578586 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0450066 0.476078 0.475794
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0523809 0.559406 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0540783 0.578586 1
Echinococcus granulosus polycomb protein SCMH1 0.0290821 0.296137 0.52892
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00465646 0.0201354 0.019603
Echinococcus multilocularis histone acetyltransferase MYST2 0.0123251 0.106788 0.19011
Echinococcus multilocularis SAM and MBT domain containing protein 0.0450066 0.476078 0.850897
Schistosoma mansoni sex comb on midleg homolog 0.0290821 0.296137 0.295755
Loa Loa (eye worm) mbt repeat family protein 0.0313008 0.321207 0.554741
Echinococcus granulosus metabotropic glutamate receptor 2 0.00343051 0.00628256 0.0102699
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0413981 0.435304 0.777938
Brugia malayi Metabotropic glutamate receptor precursor. 0.00409519 0.0137932 0.0229225
Brugia malayi jmjC domain containing protein 0.0139869 0.125566 0.216286
Echinococcus multilocularis lysine specific demethylase 5A 0.00764007 0.0538492 0.0953832
Echinococcus multilocularis chromobox protein 2 0.0187575 0.179472 0.320166
Loa Loa (eye worm) glutamate receptor 0.00409519 0.0137932 0.0229225
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0523809 0.559406 1
Echinococcus granulosus lysine specific demethylase 5A 0.00958295 0.075803 0.134666
Echinococcus granulosus histone acetyltransferase myst3 0.00435833 0.0167666 0.0290295
Plasmodium vivax JmjC domain containing protein 0.00287452 0 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0123251 0.106788 0.19011
Schistosoma mansoni jumonji/arid domain-containing protein 0.00958295 0.075803 0.0753008
Loa Loa (eye worm) hypothetical protein 0.0540783 0.578586 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.00504152 0.0244864 0.042843
Schistosoma mansoni chromobox protein 0.0187575 0.179472 0.179026
Echinococcus multilocularis histone acetyltransferase myst3 0.00435833 0.0167666 0.0290295
Loa Loa (eye worm) jmjC domain-containing protein 0.0139869 0.125566 0.216286
Loa Loa (eye worm) MBCTL1 0.0123251 0.106788 0.183802
Toxoplasma gondii PLU-1 family protein 0.00440392 0.0172818 1
Schistosoma mansoni hypothetical protein 0.0913727 1 1
Loa Loa (eye worm) hypothetical protein 0.00504152 0.0244864 0.0414215
Loa Loa (eye worm) hypothetical protein 0.0123251 0.106788 0.183802

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Acute toxicity in NMRI mouse infected with GFP-transfected Plasmodium berghei ANKA at 150 mg/kg, ip ChEMBL. 23995215
Activity (functional) Antimalarial activity against GFP-transfected Plasmodium berghei ANKA infected in NMRI mouse assessed as increase of mean survival time at 50 mg/kg, po qd for 4 days ChEMBL. 23995215
Activity (functional) Antimalarial activity against GFP-transfected Plasmodium berghei ANKA infected in NMRI mouse assessed as reduction of parasitaemia at 50 mg/kg, po qd for 4 days ChEMBL. 23995215
IC50 (functional) = 0.015 uM Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 ChEMBL. 23995215

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 23995215

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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