Detailed information for compound 1491987

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.402 | Formula: C20H24O4
  • H donors: 1 H acceptors: 3 LogP: 4.39 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1cc(O)c(cc1C2=O)C(C)C
  • InChi: 1S/C20H24O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,16-17,21H,5-7H2,1-4H3/t16-,17+,20+/m1/s1
  • InChiKey: VUAJCLNFGUYDIL-UWVAXJGDSA-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 brucei importin beta-1 subunit, putative 0.003 0.0167 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0032 0.0055
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0167 1
Schistosoma mansoni lamin 0.0026 0.013 0.0099
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0095
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0032 0.0094
Echinococcus granulosus importin subunit beta 1 0.003 0.0167 0.0163
Echinococcus multilocularis GPCR, family 2 0.0016 0.0032 0.0094
Brugia malayi NADH dehydrogenase subunit 1 0.0292 0.2609 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0114 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0093 0.4538
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0114 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0093 0.0309
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0032 0.0095
Loa Loa (eye worm) hypothetical protein 0.0034 0.0199 0.0692
Schistosoma mansoni hypothetical protein 0.0034 0.0199 0.0168
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0093 0.4538
Echinococcus multilocularis lamin dm0 0.0026 0.013 0.0438
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0032 0.011
Echinococcus multilocularis lamin 0.0026 0.013 0.0438
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0032 0.0095
Schistosoma mansoni ran 0.0022 0.0093 0.0062
Onchocerca volvulus 0.0292 0.2609 1
Echinococcus granulosus snurportin 1 0.0321 0.2879 0.2876
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0032 0.0027
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0344 0.1194
Brugia malayi hypothetical protein 0.0292 0.2609 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.013 0.0453
Echinococcus granulosus lamin 0.0026 0.013 0.0126
Loa Loa (eye worm) hypothetical protein 0.0013 0.0004 0.0015
Entamoeba histolytica hypothetical protein 0.0024 0.0114 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0032 0.0056
Brugia malayi RNA, U transporter 1 0.0086 0.0684 0.2572
Echinococcus granulosus GPCR family 2 0.0016 0.0032 0.0027
Echinococcus multilocularis importin subunit beta 1 0.003 0.0167 0.0566
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0321 0.2879 1
Echinococcus multilocularis musashi 0.0026 0.013 0.0438
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0093 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.013 0.0453
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.1086 1 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0032 0.0055
Leishmania major importin beta-1 subunit, putative 0.0024 0.0114 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.1086 1 0.5
Plasmodium falciparum importin beta, putative 0.003 0.0167 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0114 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0095
Schistosoma mansoni hypothetical protein 0.0321 0.2879 0.2856
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0344 0.1259
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0093 0.7455
Loa Loa (eye worm) hypothetical protein 0.0026 0.0126 0.0437
Schistosoma mansoni intermediate filament proteins 0.0026 0.013 0.0099
Schistosoma mansoni NADH dehydrogenase subunit 1 0.0292 0.2609 0.2586
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0093 0.0293
Leishmania major GTP-binding protein, putative 0.0022 0.0093 0.7455
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0095
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.013 0.0436
Loa Loa (eye worm) hypothetical protein 0.003 0.0167 0.0581
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0981 0.3408
Loa Loa (eye worm) hypothetical protein 0.0049 0.0344 0.1194
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0032 0.0027
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0093 0.0324
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0032 0.0027
Loa Loa (eye worm) hypothetical protein 0.0016 0.0032 0.011
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0093 0.4538
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0199 0.0702
Brugia malayi MH2 domain containing protein 0.0117 0.0981 0.3718
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0093 0.7455
Brugia malayi intermediate filament protein 0.0026 0.013 0.0436
Loa Loa (eye worm) intermediate filament protein 0.0026 0.013 0.0453
Brugia malayi isocitrate dehydrogenase 0.0016 0.0032 0.0056
Schistosoma mansoni lamin 0.0026 0.013 0.0099
Schistosoma mansoni ran 0.0022 0.0093 0.0062
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.1086 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0032 0.0094
Mycobacterium tuberculosis Possible formate hydrogenlyase HycD (FHL) 0.0292 0.2609 0.2586
Onchocerca volvulus 0.0292 0.2609 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0981 0.3408
Brugia malayi NADH dehydrogenase subunit 1, identical 0.0292 0.2609 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0032 0.011
Plasmodium vivax importin-beta 2, putative 0.003 0.0167 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0017 0.006
Schistosoma mansoni importin beta-1 0.003 0.0167 0.0136
Schistosoma mansoni hypothetical protein 0.1086 1 1
Echinococcus granulosus intermediate filament protein 0.0026 0.013 0.0126
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0167 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0114 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0093 0.0089
Loa Loa (eye worm) NADH dehydrogenase subunit 1 0.0292 0.2609 0.9064
Echinococcus granulosus lamin dm0 0.0026 0.013 0.0126
Brugia malayi Importin beta-1 subunit 0.003 0.0167 0.0578
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0093 0.4538
Echinococcus multilocularis snurportin 1 0.0321 0.2879 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0344 0.1259

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Cytotoxicity against human A2780 cells after 24 hrs by MTT assay ChEMBL. 20961093
IC50 (functional) > 10 uM Cytotoxicity against human HCT8 cells after 24 hrs by MTT assay ChEMBL. 20961093
IC50 (functional) > 10 uM Cytotoxicity against human Bel7402 cells after 24 hrs by MTT assay ChEMBL. 20961093
IC50 (functional) > 10 uM Cytotoxicity against human BGC823 cells after 24 hrs by MTT assay ChEMBL. 20961093
IC50 (functional) > 10 uM Cytotoxicity against human A549 cells after 24 hrs by MTT assay ChEMBL. 20961093

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20961093

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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