Detailed information for compound 265504

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.58 | Formula: C23H34O2S
  • H donors: 0 H acceptors: 2 LogP: 4.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCSC1=C2CCC3C(C2(CCC1=O)C)CCC1(C3CCC1=O)C
  • InChi: 1S/C23H34O2S/c1-4-5-14-26-21-18-7-6-15-16-8-9-20(25)23(16,3)12-10-17(15)22(18,2)13-11-19(21)24/h15-17H,4-14H2,1-3H3
  • InChiKey: JWJVSQSPSJHDRJ-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
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0043 0.1056 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0265 0.2242
Leishmania major leucyl-tRNA synthetase, putative 0.0043 0.1056 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0265 0.2242
Toxoplasma gondii methionyl-tRNA synthetase 0.0043 0.1056 0.5
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0043 0.1056 1
Plasmodium falciparum methionine--tRNA ligase 0.0043 0.1056 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1056 0.1023
Loa Loa (eye worm) hypothetical protein 0.0023 0.0265 0.0229
Loa Loa (eye worm) hypothetical protein 0.0043 0.1056 0.1023
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0043 0.1056 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0037 0.0349
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.021 0.7625 0.7616
Chlamydia trachomatis methionine--tRNA ligase 0.027 1 1
Chlamydia trachomatis leucine--tRNA ligase 0.0043 0.1056 0.1023
Brugia malayi protein ZK524.3 0.0043 0.1056 0.0812
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0265 0.2513
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0265 0.2242
Plasmodium falciparum methionine--tRNA ligase, putative 0.0043 0.1056 1
Plasmodium vivax methionine--tRNA ligase, putative 0.0043 0.1056 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0265 0.2242
Loa Loa (eye worm) glycyl-tRNA synthetase 0.021 0.7625 0.7616
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0265 0.2242
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0043 0.1056 0.1023
Onchocerca volvulus 0.0023 0.0265 0.5
Plasmodium vivax methionine--tRNA ligase, putative 0.0043 0.1056 1
Schistosoma mansoni glycyl-tRNA synthetase 0.021 0.7625 0.7344
Treponema pallidum methionyl-tRNA synthetase 0.027 1 1
Echinococcus multilocularis glycyl tRNA synthetase 0.021 0.7625 0.7344
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0043 0.1056 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0265 0.0229
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0265 0.2242
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.027 1 1
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0043 0.1056 1
Leishmania major methionyl-tRNA synthetase, putative 0.0043 0.1056 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0043 0.1056 0.5
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.027 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0265 0.2242
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0043 0.1056 1
Echinococcus granulosus glycyl tRNA synthetase 0.021 0.7625 0.7344
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0043 0.1056 0.5
Loa Loa (eye worm) hypothetical protein 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0265 0.0229
Giardia lamblia Leucyl-tRNA synthetase 0.0043 0.1056 0.5
Toxoplasma gondii tRNA ligases class I (M) protein 0.0043 0.1056 0.5
Schistosoma mansoni methionine-tRNA synthetase 0.027 1 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0265 0.2242
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.027 1 1
Brugia malayi methionyl-tRNA synthetase 0.0043 0.1056 0.0812
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0265 0.2513
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0043 0.1056 0.5
Brugia malayi glycyl-tRNA synthetase 0.021 0.7625 0.756
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1056 1
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.021 0.7625 0.756
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0227 0.8306 0.83
Giardia lamblia Methionyl-tRNA synthetase 0.0043 0.1056 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 8 % Inhibition of Cytochrome P450 19A1 at the concentration of 0.25 uM ChEMBL. 3959033
Inhibition (binding) = 8 % Inhibition of Cytochrome P450 19A1 at the concentration of 0.25 uM ChEMBL. 3959033
Inhibition (binding) = 12 % Inhibition of Cytochrome P450 19A1 at the concentration of 0.75 uM ChEMBL. 3959033
Inhibition (binding) = 12 % Inhibition of Cytochrome P450 19A1 at the concentration of 0.75 uM ChEMBL. 3959033
Inhibition (binding) = 18 % Inhibition of Cytochrome P450 19A1 at the concentration of 1.5 uM ChEMBL. 3959033
Inhibition (binding) = 18 % Inhibition of Cytochrome P450 19A1 at the concentration of 1.5 uM ChEMBL. 3959033

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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