Detailed information for compound 1210169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.613 | Formula: C31H36O7
  • H donors: 0 H acceptors: 1 LogP: 5.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC1CCCOC1)/C=C/1\CC/C(=C\c2ccc(c(c2)OC)OC2CCCOC2)/C1=O
  • InChi: 1S/C31H36O7/c1-33-29-17-21(7-11-27(29)37-25-5-3-13-35-19-25)15-23-9-10-24(31(23)32)16-22-8-12-28(30(18-22)34-2)38-26-6-4-14-36-20-26/h7-8,11-12,15-18,25-26H,3-6,9-10,13-14,19-20H2,1-2H3/b23-15+,24-16+
  • InChiKey: OZBZOZIPHASEQY-DFEHQXHXSA-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
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0551 1
Echinococcus granulosus tar DNA binding protein 0.0129 0.4032 0.4032
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.043 0.7935
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0542 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0311 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.4032 0.4032
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.043 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0551 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0542 0.1344
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0017 0.0348 0.0348
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0348 0.4751
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0542 0.1344
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0542 0.0542
Brugia malayi RNA, U transporter 1 0.0083 0.2499 0.6197
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.4032 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0542 0.9829
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.043 0.78
Plasmodium vivax importin-beta 2, putative 0.0029 0.0733 1
Entamoeba histolytica hypothetical protein 0.0024 0.0551 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0348 0.4751
Loa Loa (eye worm) TAR-binding protein 0.0129 0.4032 0.4032
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0348 0.6421
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0551 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0542 1
Schistosoma mansoni importin beta-1 0.0029 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0017 0.0348 0.0348
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0317 0.5844
Brugia malayi TAR-binding protein 0.0129 0.4032 1
Echinococcus granulosus importin subunit beta 1 0.0029 0.0733 0.0733
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0542 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.043 0.043
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.043 0.5871
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.043 0.78
Schistosoma mansoni ap endonuclease 0.002 0.043 0.043
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0542 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.043 0.7935
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0733 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4032 0.4032
Schistosoma mansoni hypothetical protein 0.0311 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0733 1
Plasmodium falciparum importin beta, putative 0.0029 0.0733 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0542 0.9829
Trichomonas vaginalis ap endonuclease, putative 0.002 0.043 0.78
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0542 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0542 0.9829
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4032 0.4032
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0317 0.5844
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0542 1
Brugia malayi RNA binding protein 0.0129 0.4032 1
Leishmania major importin beta-1 subunit, putative 0.0024 0.0551 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0348 0.0348
Trichomonas vaginalis ap endonuclease, putative 0.002 0.043 0.78
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0733 0.0733
Brugia malayi Importin beta-1 subunit 0.0029 0.0733 0.1817
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0348 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0733 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0317 0.5844
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.043 0.043
Mycobacterium ulcerans hypothetical protein 0.0023 0.0542 1
Echinococcus multilocularis tar DNA binding protein 0.0129 0.4032 0.4032
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.043 0.78
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0317 0.5844
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4032 0.4032
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.043 0.1067
Loa Loa (eye worm) hypothetical protein 0.0023 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0029 0.0733 0.0733
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0542 0.9829
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0542 0.9829
Schistosoma mansoni ap endonuclease 0.002 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0017 0.0348 0.0348
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.043 0.5871
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0542 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4032 0.4032
Echinococcus multilocularis snurportin 1 0.0311 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0542 0.1344
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.043 0.043
Toxoplasma gondii exonuclease III APE 0.002 0.043 0.5871
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0348 0.6421
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.043 0.5
Loa Loa (eye worm) RNA binding protein 0.0129 0.4032 0.4032
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0542 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.043 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0542 0.0542
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.043 0.78
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0551 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4032 0.4032
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0542 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0542 0.9829
Onchocerca volvulus 0.0023 0.0542 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.043 0.5871

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of 17beta-HSD3 in human testis microsomes at 100 uM ChEMBL. 20346654
Inhibition (binding) Inhibition of 17beta-HSD3 in Sprague-Dawley rat laydig cells at 100 uM ChEMBL. 20346654
Inhibition (binding) Inhibition of 17beta-HSD3 in Sprague-Dawley rat testis microsomes at 100 uM ChEMBL. 20346654

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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