Detailed information for compound 844606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.515 | Formula: C25H29N3O4
  • H donors: 2 H acceptors: 3 LogP: 4.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCCCN1C(=O)c2c(C1c1cccc(c1)OCCC)c(n[nH]2)c1ccccc1O
  • InChi: 1S/C25H29N3O4/c1-3-14-32-18-10-7-9-17(16-18)24-21-22(19-11-5-6-12-20(19)29)26-27-23(21)25(30)28(24)13-8-15-31-4-2/h5-7,9-12,16,24,29H,3-4,8,13-15H2,1-2H3,(H,26,27)
  • InChiKey: MVMJFKAAGRVKPT-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 granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0285 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0 1
Onchocerca volvulus Peroxidasin homolog 0.0027 0.0131 0.5
Trichomonas vaginalis MYB, putative 0.001 0 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0285 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0368 0.2765 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0285 1
Onchocerca volvulus Peroxidasin homolog 0.0027 0.0131 0.5
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0288802 0.521519 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0937 0.716 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0285 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1304 1 0.5
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0426988 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0285 1
Onchocerca volvulus 0.0027 0.0131 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0426988 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0027 0.0131 0.5
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0285 1
Onchocerca volvulus 0.0027 0.0131 0.5
Onchocerca volvulus 0.0027 0.0131 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0288802 0.521519 0.5
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0138186 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0285 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0937 0.716 0.5
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0426988 1 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1304 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0285 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1304 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0027 0.0131 0.5
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0426988 1 1
Onchocerca volvulus Dual oxidase homolog 0.0027 0.0131 0.5
Giardia lamblia Myb 1-like protein 0.001 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0027 0.0131 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0285 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 7.8378 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) = 7.84 uM Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) = 15 uM Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
Percent growth inhibition (functional) = 32.4 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye Saint Jude. 20485428
Percent growth inhibition (functional) = 53.8 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye Saint Jude. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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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