Detailed information for compound 917106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.518 | Formula: C25H32O6
  • H donors: 1 H acceptors: 3 LogP: 4.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c2C[C@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)CC[C@H]([C@@]3(C)CCC(=O)O)C(=C)C
  • InChi: 1S/C25H32O6/c1-13(2)17-7-10-25(5)18(24(17,4)9-8-19(26)27)11-15-21(31-25)14(3)16-12-30-23(28)20(16)22(15)29-6/h17-18H,1,7-12H2,2-6H3,(H,26,27)/t17-,18+,24+,25-/m0/s1
  • InChiKey: VVUHSOKZRNWEQD-ISNLERQRSA-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 multilocularis lamin 0.0058 0.006 0.0418
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0021 0.0088
Brugia malayi Pre-SET motif family protein 0.0225 0.0392 0.6708
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.032 0.0582 1
Echinococcus granulosus lamin 0.0058 0.006 0.0418
Loa Loa (eye worm) hypothetical protein 0.0058 0.006 0.1028
Entamoeba histolytica hypothetical protein 0.0039 0.0021 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.5049 1 1
Onchocerca volvulus 0.0058 0.006 0.0895
Schistosoma mansoni intermediate filament proteins 0.0058 0.006 0.0361
Leishmania major dihydrofolate reductase-thymidylate synthase 0.032 0.0582 0.5
Brugia malayi MH2 domain containing protein 0.0128 0.0199 0.3348
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.0392 0.6743
Onchocerca volvulus 0.0058 0.006 0.0895
Brugia malayi Pre-SET motif family protein 0.0032 0.0008 0.0041
Onchocerca volvulus 0.0256 0.0454 0.7775
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0008 0.0059
Entamoeba histolytica hypothetical protein 0.0039 0.0021 0.5
Echinococcus granulosus lamin dm0 0.0058 0.006 0.0418
Schistosoma mansoni microtubule-associated protein tau 0.0746 0.1431 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.032 0.0582 0.0343
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0021 0.0147
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0008 0.0059
Brugia malayi intermediate filament protein 0.0058 0.006 0.0932
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.0199 0.3418
Loa Loa (eye worm) intermediate filament protein 0.0058 0.006 0.1028
Brugia malayi thymidylate synthase 0.032 0.0582 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.032 0.0582 0.5
Echinococcus granulosus intermediate filament protein 0.0058 0.006 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0199 0.3418
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0021 0.0147
Schistosoma mansoni hypothetical protein 0.0039 0.0021 0.0088
Loa Loa (eye worm) hypothetical protein 0.0032 0.0008 0.0146
Brugia malayi Intermediate filament tail domain containing protein 0.0058 0.006 0.0932
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.032 0.0582 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.0582 0.4033
Echinococcus multilocularis musashi 0.0058 0.006 0.0418
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0058 0.006 0.1028
Echinococcus multilocularis thymidylate synthase 0.032 0.0582 0.4069
Loa Loa (eye worm) hypothetical protein 0.0057 0.0058 0.0992
Trichomonas vaginalis set domain proteins, putative 0.0256 0.0454 1
Entamoeba histolytica hypothetical protein 0.0039 0.0021 0.5
Onchocerca volvulus 0.032 0.0582 1
Loa Loa (eye worm) thymidylate synthase 0.032 0.0582 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0031 0.0006 0.0105
Schistosoma mansoni lamin 0.0058 0.006 0.0361
Brugia malayi hypothetical protein 0.0039 0.0021 0.0257
Entamoeba histolytica hypothetical protein 0.0039 0.0021 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.0582 0.5
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.5049 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0006 0.0043
Echinococcus granulosus thymidylate synthase 0.032 0.0582 0.4069
Echinococcus multilocularis microtubule associated protein 2 0.0746 0.1431 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.0582 1
Echinococcus multilocularis lamin dm0 0.0058 0.006 0.0418
Echinococcus granulosus microtubule associated protein 2 0.0746 0.1431 1
Brugia malayi hypothetical protein 0.0152 0.0248 0.4193
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0008 0.0059
Schistosoma mansoni lamin 0.0058 0.006 0.0361

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 10 uM Cytotoxicity against human MDA-MB-231 cells after 2 hrs by MTS assay ChEMBL. 24852445

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24852445

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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