Detailed information for compound 374788

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.444 | Formula: C18H32O4
  • H donors: 0 H acceptors: 1 LogP: 4.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C=C/[C@@H](C[C@]1(C)OO[C@@H]([C@@H](C1)CC)CC(=O)OC)CC
  • InChi: 1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+/t14-,15+,16+,18-/m0/s1
  • InChiKey: CWUVZQMWRPJSFS-RUJCAILXSA-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
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.00701865 0.026623 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00701865 0.026623 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.00701865 0.026623 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.00701865 0.026623 0.0216975
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.00701865 0.026623 0.567043
Loa Loa (eye worm) FAD binding domain-containing protein 0.00701865 0.026623 0.567043
Giardia lamblia Hypothetical protein 0.00643918 0.0215883 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.00701865 0.026623 1
Plasmodium falciparum nitric oxide synthase, putative 0.00701865 0.026623 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00701865 0.026623 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.00701865 0.026623 0.0216975
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00701865 0.026623 0.5
Brugia malayi flavodoxin family protein 0.00701865 0.026623 1
Brugia malayi FAD binding domain containing protein 0.00701865 0.026623 1
Echinococcus granulosus Solute carrier family 22 5 0.119048 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.00643918 0.0215883 0.5
Loa Loa (eye worm) hypothetical protein 0.00701865 0.026623 0.567043
Trichomonas vaginalis sulfite reductase, putative 0.00701865 0.026623 1
Leishmania major p450 reductase, putative 0.00701865 0.026623 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.00891577 0.0431064 1
Loa Loa (eye worm) hypothetical protein 0.00891577 0.0431064 1
Loa Loa (eye worm) hypothetical protein 0.00891577 0.0431064 1
Schistosoma mansoni cytochrome P450 reductase 0.00701865 0.026623 0.617612
Echinococcus multilocularis serotonin receptor 0.00891577 0.0431064 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.004534 0.00503479 0.116799
Trypanosoma cruzi p450 reductase, putative 0.00701865 0.026623 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.00701865 0.026623 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.00891577 0.0431064 0.0382643
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00701865 0.026623 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.00701865 0.026623 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.00701865 0.026623 0.567043
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.00701865 0.026623 0.5
Echinococcus multilocularis serotonin receptor 0.00891577 0.0431064 1
Chlamydia trachomatis sulfite reductase 0.004534 0.00503479 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antitrypanosomal activity against Trypanosoma cruzi Y infected in human LLC-MK2 cells after 24 hrs by MTT assay ChEMBL. 18177008
IC50 (functional) = 3 ug ml-1 Cytotoxicity against human HCT8 cells ChEMBL. 18177008
IC50 (functional) = 9.8 ug ml-1 Cytotoxicity against human SF295 cells ChEMBL. 18177008
IC50 (functional) = 10.4 ug ml-1 Cytotoxicity against human MDA-MB-435 cells ChEMBL. 18177008
IC50 (functional) = 13.3 ug ml-1 Cytotoxicity against human HL60 cells ChEMBL. 18177008
IC50 (functional) = 0.39 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 after 72 hrs by parasite LDH assay ChEMBL. 20521782
IC50 (functional) = 0.39 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 after 72 hrs by lactate dehydrogenase assay ChEMBL. 25115700
IC50 (functional) = 0.4 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human type A-positive red blood cells assessed as parasite lactate dehydrogenase activity after 72 hrs by spectrophotometric analysis ChEMBL. 22054038
IC50 (functional) = 0.4 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 after 72 hrs by parasite lactate dehydrogenase assay ChEMBL. 24262380
IC50 (functional) = 0.41 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by pLDH assay ChEMBL. 17125261
IC50 (functional) = 0.41 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by pLDH assay ChEMBL. 17125261
IC50 (functional) = 0.87 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by pLDH assay ChEMBL. 17125261
IC50 (functional) = 0.87 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by pLDH assay ChEMBL. 17125261
IC50 (functional) = 0.87 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 after 72 hrs by parasite LDH assay ChEMBL. 20521782
IC50 (functional) = 0.9 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 infected in human type A-positive red blood cells assessed as parasite lactate dehydrogenase activity after 72 hrs by spectrophotometric analysis ChEMBL. 22054038

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17125261
Homo sapiens ChEMBL23 18177008

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

1 literature reference was collected for this gene.

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