Detailed information for compound 30715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.511 | Formula: C21H28O2S
  • H donors: 0 H acceptors: 1 LogP: 6.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(s1)/C=C(\C=C\C1=C(C)CCCC1(C)C)/C
  • InChi: 1S/C21H28O2S/c1-6-23-20(22)19-12-10-17(24-19)14-15(2)9-11-18-16(3)8-7-13-21(18,4)5/h9-12,14H,6-8,13H2,1-5H3/b11-9+,15-14-
  • InChiKey: PXVBTZKLLWIINF-VDRCGHCRSA-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 serotonin receptor 0.0444 0.3235 0.3235
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0051 0.0147 0.0147
Onchocerca volvulus 0.0032 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0051 0.0147 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0051 0.0147 0.0147
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0051 0.0147 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0051 0.0147 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.1305 1 1
Onchocerca volvulus 0.0032 0 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0408 0.2951 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0147 0.0454
Leishmania major p450 reductase, putative 0.0051 0.0147 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0051 0.0147 0.0454
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0051 0.0147 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0032 0 0.5
Mycobacterium ulcerans 3-dehydroquinate synthase 0.026 0.1789 0.3389
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0051 0.0147 0.5
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0668 0.4992 1
Onchocerca volvulus 0.0032 0 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0408 0.2951 0.5
Onchocerca volvulus 0.0032 0 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0051 0.0147 0.0147
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0051 0.0147 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0032 0 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0051 0.0147 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0444 0.3235 0.3235
Onchocerca volvulus 0.0032 0 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0408 0.2951 0.5787
Trichomonas vaginalis sulfite reductase, putative 0.0051 0.0147 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0051 0.0147 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0051 0.0147 0.5
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0408 0.2951 0.3627
Echinococcus granulosus biogenic amine 5HT receptor 0.0444 0.3235 0.3235
Giardia lamblia Hypothetical protein 0.0045 0.0101 0.5
Loa Loa (eye worm) hypothetical protein 0.0444 0.3235 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0051 0.0147 1
Brugia malayi flavodoxin family protein 0.0051 0.0147 1
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.026 0.1789 0.5
Schistosoma mansoni 3-dehydroquinate synthase 0.026 0.1789 0.1789
Onchocerca volvulus 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0444 0.3235 1
Onchocerca volvulus 0.0032 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0045 0.0101 0.5
Onchocerca volvulus 0.0032 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0051 0.0147 0.0147
Echinococcus multilocularis serotonin receptor 0.0444 0.3235 0.3235
Schistosoma mansoni biogenic amine (5HT) receptor 0.1305 1 1
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.026 0.1789 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0668 0.4992 1
Onchocerca volvulus 0.0032 0 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0668 0.4992 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0051 0.0147 0.5
Onchocerca volvulus 0.0032 0 0.5
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0668 0.4992 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0051 0.0147 0.0147
Brugia malayi FAD binding domain containing protein 0.0051 0.0147 1

Activities

Activity type Activity value Assay description Source Reference
Active/total cultures (functional) = 36 % Total cultures(14) versus active (5) at 10e-10 M conc. in hamster tracheal organ culture assay (TOC) ChEMBL. 6887203
Active/total cultures (functional) = 43 % Total cultures(14) versus active (6) at 10e-9 M conc. in hamster tracheal organ culture assay (TOC) ChEMBL. 6887203
Active/total cultures (functional) = 85 % Total cultures(13) versus active (11) at 10e-8 M conc. in hamster tracheal organ culture assay (TOC) ChEMBL. 6887203
ED50 (functional) = 0.00000000002 M ED50 of retinoid required to effect reversal of keratinization ChEMBL. 6887203
inhibition of control (functional) = 35 % Percent inhibition of the induction of ornithine decarboxylase at 1.7 nmol in mouse dorsal epidermis (ODC assay) ChEMBL. 6887203
inhibition of control (functional) = 35 % Percent inhibition of the induction of ornithine decarboxylase at 1.7 nmol in mouse dorsal epidermis (ODC assay) ChEMBL. 6887203
inhibition of control (functional) = 76 % Percent inhibition of the induction of ornithine decarboxylase at 17 nmol dose in mouse dorsal epidermis (ODC assay) ChEMBL. 6887203
inhibition of control (functional) = 76 % Percent inhibition of the induction of ornithine decarboxylase at 17 nmol dose in mouse dorsal epidermis (ODC assay) ChEMBL. 6887203
Relative activity (functional) = 0.3 Relative potency with respect to retinoic acid in hamster tracheal organ culture assay (TOC) ChEMBL. 6887203

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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