Detailed information for compound 1129692

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.45 | Formula: C20H30O3
  • H donors: 1 H acceptors: 3 LogP: 2.84 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@]1(C)C[C@]2(O)CC[C@@H]3[C@]([C@H]2CC1=O)(C)CCC(=O)C3(C)C
  • InChi: 1S/C20H30O3/c1-6-18(4)12-20(23)10-7-13-17(2,3)15(21)8-9-19(13,5)14(20)11-16(18)22/h6,13-14,23H,1,7-12H2,2-5H3/t13-,14+,18+,19-,20+/m0/s1
  • InChiKey: VMAUZLFMLAPDJU-VCCNMJPESA-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
Schistosoma mansoni ap endonuclease 0.002 0.0247 0.039
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0482 0.0644
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.029 0.0586
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.1344 1
Schistosoma mansoni cpg binding protein 0.0094 0.2423 0.436
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0361 0.0599
Trichomonas vaginalis conserved hypothetical protein 0.0179 0.4942 1
Brugia malayi MH2 domain containing protein 0.0017 0.0165 0.019
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0029 0.0518 0.0487
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Brugia malayi MH1 domain containing protein 0.0017 0.0165 0.019
Brugia malayi CXXC zinc finger family protein 0.0094 0.2423 0.3425
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.029 0.0586
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0361 0.0471
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0013 0.006 0.005
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0361 0.0599
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0361 0.0599
Brugia malayi MH2 domain containing protein 0.0249 0.7011 1
Echinococcus granulosus lamin 0.0028 0.0482 0.0451
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0247 0.5
Echinococcus multilocularis smad 0.0017 0.0165 0.0133
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0361 0.0471
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0361 0.0599
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Echinococcus granulosus cpg binding protein 0.0099 0.258 0.2556
Echinococcus granulosus Smad4 0.0017 0.0165 0.0133
Echinococcus multilocularis tumor protein p63 0.0351 1 1
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0361 0.0599
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0361 0.0471
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0059 0.0027
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0361 0.0471
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0482 0.0644
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0361 0.033
Loa Loa (eye worm) transcription factor SMAD2 0.0249 0.7011 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.029 0.0586
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0361 0.0471
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.0361 0.033
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0467 0.0623
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0103 0.01
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0361 0.0599
Schistosoma mansoni hypothetical protein 0.0168 0.4624 0.8374
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0199 0.5515 1
Schistosoma mansoni survival motor neuron protein 0.005 0.1127 0.1996
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0361 0.033
Echinococcus multilocularis cpg binding protein 0.0099 0.258 0.2556
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0361 0.0599
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Onchocerca volvulus 0.0028 0.0482 0.0587
Loa Loa (eye worm) hypothetical protein 0.0013 0.0044 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0361 0.0471
Loa Loa (eye worm) Smad1 0.0017 0.0165 0.019
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0361 0.033
Brugia malayi Smad1 0.0017 0.0165 0.019
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.6834 0.6823
Echinococcus granulosus FTZ F1 alpha 0.0024 0.0361 0.033
Schistosoma mansoni coup transcription factor 0.0024 0.0361 0.0599
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0482 0.0644
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0361 0.033
Echinococcus multilocularis musashi 0.0028 0.0482 0.0451
Toxoplasma gondii histone lysine methyltransferase SET1 0.0177 0.489 1
Schistosoma mansoni lamin 0.0028 0.0482 0.082
Onchocerca volvulus 0.0051 0.1177 0.3959
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0247 0.0215
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.029 0.0586
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0247 0.5
Schistosoma mansoni smad 0.0017 0.0165 0.0242
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0361 0.0471
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1344 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0247 0.0499
Schistosoma mansoni smad1 5 8 and 0.0017 0.0165 0.0242
Loa Loa (eye worm) hypothetical protein 0.0013 0.0059 0.0038
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0165 0.019
Schistosoma mansoni cpg binding protein 0.0099 0.258 0.4647
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Onchocerca volvulus 0.0028 0.0482 0.0587
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0023 0.035 0.0579
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.029 0.0586
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0361 0.033
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0361 0.0471
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0361 0.033
Schistosoma mansoni thyroid hormone receptor 0.0024 0.0361 0.0599
Schistosoma mansoni lamin 0.0028 0.0482 0.082
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0361 0.033
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0247 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0361 0.0471
Brugia malayi MH1 domain containing protein 0.0017 0.0165 0.019
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1344 0.1315
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0361 0.033
Brugia malayi nuclear receptor NHR-88 0.0024 0.0361 0.0471
Brugia malayi steroid hormone receptor 0.0024 0.0361 0.0471
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0361 0.033
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0165 0.0133
Echinococcus granulosus geminin 0.0168 0.4624 0.4606
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0184 0.509 0.7247
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0165 0.0133
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0361 0.0471
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Echinococcus granulosus smad 0.0017 0.0165 0.0133
Schistosoma mansoni intermediate filament proteins 0.0028 0.0482 0.082
Schistosoma mansoni cpg binding protein 0.0099 0.258 0.4647
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0361 0.0599
Echinococcus multilocularis geminin 0.0168 0.4624 0.4606
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.0361 0.033
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.123 0.1716
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0247 0.5
Echinococcus multilocularis Smad4 0.0017 0.0165 0.0133
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0023 0.035 0.0318
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1127 0.1568
Loa Loa (eye worm) hypothetical protein 0.0243 0.6834 0.9746
Echinococcus multilocularis lamin dm0 0.0028 0.0482 0.0451
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.1344 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1344 0.1315
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0247 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0361 0.0471
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.0361 0.033
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0361 0.0599
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0361 0.033
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.1344 0.1878
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.6834 0.6823
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Echinococcus granulosus mixed lineage leukemia protein mll 0.0023 0.035 0.0318
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0361 0.0471
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0361 0.0471
Loa Loa (eye worm) histone methyltransferase 0.0029 0.0518 0.0695
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0361 0.0471
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0361 0.0471
Schistosoma mansoni smad1 5 8 and 0.0017 0.0165 0.0242
Brugia malayi F/Y-rich N-terminus family protein 0.0029 0.0507 0.068
Schistosoma mansoni hypothetical protein 0.005 0.1127 0.1996
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0361 0.033
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0247 0.0215
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0361 0.0471
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0361 0.0471
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.1344 0.2391
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.0361 0.0599
Schistosoma mansoni thyroid hormone receptor 0.0024 0.0361 0.0599
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0361 0.0471
Onchocerca volvulus 0.005 0.1127 0.3714
Brugia malayi intermediate filament protein 0.0028 0.0482 0.0644
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0361 0.0471
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0023 0.035 0.0318
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0361 0.0471
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0165 0.0133
Echinococcus multilocularis lamin 0.0028 0.0482 0.0451
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0361 0.0471
Schistosoma mansoni Smad4 0.0017 0.0165 0.0242
Onchocerca volvulus 0.0094 0.2423 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0059 0.0027
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0021 0.029 0.0586
Echinococcus granulosus intermediate filament protein 0.0028 0.0482 0.0451
Brugia malayi ecdysteroid receptor 0.0024 0.0361 0.0471
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0021 0.029 0.0586
Schistosoma mansoni hypothetical protein 0.0168 0.4624 0.8374
Brugia malayi hypothetical protein 0.0243 0.6834 0.9746
Schistosoma mansoni smad1 5 8 and 0.0017 0.0165 0.0242
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0165 0.0242
Schistosoma mansoni ap endonuclease 0.002 0.0247 0.039
Brugia malayi MH2 domain containing protein 0.0017 0.0165 0.019
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.029 0.0586
Loa Loa (eye worm) MH2 domain-containing protein 0.0249 0.7011 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0247 0.0307
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0361 0.0471
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0361 0.033
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0165 0.0133
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1344 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0361 0.0471
Brugia malayi nuclear hormone receptor 0.0024 0.0361 0.0471
Loa Loa (eye worm) CXXC zinc finger family protein 0.0094 0.2423 0.3425
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.1177 0.2088
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0165 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0361 0.0471
Trichomonas vaginalis helicase, putative 0.0021 0.029 0.0586
Loa Loa (eye worm) hypothetical protein 0.0028 0.0482 0.0644
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0361 0.033
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0247 0.0499
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0361 0.0471
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0023 0.035 0.0318
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0103 0.01
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0021 0.029 0.0586
Loa Loa (eye worm) hypothetical protein 0.0184 0.509 0.7247
Loa Loa (eye worm) hypothetical protein 0.0051 0.1177 0.164
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0247 0.0307
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 0.0361 0.033
Loa Loa (eye worm) hypothetical protein 0.0013 0.0044 0.0017
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0029 0.0518 0.0487
Echinococcus granulosus lamin dm0 0.0028 0.0482 0.0451

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 40 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) > 40 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) > 40 uM Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay ChEMBL. 20402524
IC50 (functional) > 40 uM Cytotoxicity against human U937 cells after 48 hrs by MTT assay ChEMBL. 20402524

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

No literature references available for this target.

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