Detailed information for compound 1101704

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.604 | Formula: C27H40O4
  • H donors: 1 H acceptors: 2 LogP: 6.47 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(c2c1coc2)C)O)(C)CCCC4(C)C
  • InChi: 1S/C27H40O4/c1-16(28)31-19-12-22-26(5)11-8-20-24(2,3)9-7-10-25(20,4)21(26)13-23(29)27(22,6)18-15-30-14-17(18)19/h14-15,19-23,29H,7-13H2,1-6H3/t19-,20-,21+,22-,23+,25-,26+,27+/m0/s1
  • InChiKey: JRKYCNUZXAQLDW-PVRRMCBNSA-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 granulosus tyrosine protein phosphatase non receptor type 0.0055 0.3939 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.1203 1
Trichomonas vaginalis DNA helicase recq, putative 0.0026 0.1651 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.1203 0.5
Brugia malayi hypothetical protein 0.0039 0.2683 0.6415
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.1203 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1203 0.535
Schistosoma mansoni ap endonuclease 0.0021 0.1203 0.3023
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.1203 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.1203 0.1188
Trichomonas vaginalis DNA helicase recq1, putative 0.0026 0.1651 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0436 0.3532
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.1203 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0018 0.0981 0.8154
Entamoeba histolytica recQ family helicase, putative 0.0014 0.0687 0.256
Brugia malayi Bloom's syndrome protein homolog 0.0026 0.1651 0.3469
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.1203 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0021 0.1215 0.3056
Schistosoma mansoni hypothetical protein 0.0039 0.2683 0.6797
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.1203 1
Entamoeba histolytica hypothetical protein 0.0039 0.2683 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.1203 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0055 0.3939 1
Entamoeba histolytica recQ family DNA helicase 0.0006 0.0017 0.0062
Echinococcus multilocularis bloom syndrome protein 0.0026 0.1651 0.3469
Schistosoma mansoni DNA helicase recq1 0.0011 0.0436 0.1068
Toxoplasma gondii exonuclease III APE 0.0021 0.1203 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0055 0.3939 1
Entamoeba histolytica hypothetical protein 0.0039 0.2683 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.14 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.042
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.1203 0.2189
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1203 0.535
Loa Loa (eye worm) RecQ helicase 0.0026 0.1651 0.1637
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0055 0.3939 0.3929
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.1203 0.7958
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.1203 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.1203 0.4482
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.2683 0.6415
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.2683 0.6415
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0055 0.3939 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 0.0687 0.5651
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0055 0.3939 1
Entamoeba histolytica hypothetical protein 0.0039 0.2683 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0055 0.3939 1
Schistosoma mansoni ap endonuclease 0.0021 0.1203 0.3023
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0436 0.3532
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.1203 0.2189
Schistosoma mansoni DNA helicase recq5 0.0011 0.0436 0.1068
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0018 0.0964 0.7988
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.2683 0.6797
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.1203 0.2189
Entamoeba histolytica hypothetical protein 0.0039 0.2683 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0011 0.0436 0.042
Echinococcus granulosus bloom syndrome protein 0.0026 0.1651 0.3469
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.1203 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14 uM Cytotoxicity against human MDA-MB-231 cells ChEMBL. 19788270
IC50 (functional) = 28 uM Cytotoxicity against human T47D cells ChEMBL. 19788270
IC50 (functional) = 51 uM Cytotoxicity against human adriamycin resistant H69 cells ChEMBL. 19788270
IC50 (functional) = 58 uM Cytotoxicity against human KB cells ChEMBL. 19788270
IC50 (functional) = 63 uM Cytotoxicity against human HeLa cells ChEMBL. 19788270

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19788270

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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