Detailed information for compound 1568988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.491 | Formula: C21H34O6
  • H donors: 3 H acceptors: 4 LogP: 1.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@]1(OC)CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CC[C@H]([C@@]2(C)CO)O
  • InChi: 1S/C21H34O6/c1-19-9-7-17(24)20(2,12-22)15(19)6-10-21(13-23,26-3)16(19)5-4-14-8-11-27-18(14)25/h8,15-17,22-24H,4-7,9-13H2,1-3H3/t15-,16-,17+,19+,20-,21-/m0/s1
  • InChiKey: VXFOTPNGDROWNG-FDJRCERISA-N  

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 isocitrate dehydrogenase 2 (NADP+) 0.0044 0.2617 0.9294
Toxoplasma gondii isocitrate dehydrogenase 0.0044 0.2617 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0044 0.2617 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.2815 0.4218
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0044 0.2617 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0044 0.2617 0.9294
Loa Loa (eye worm) hypothetical protein 0.0047 0.2815 0.2815
Brugia malayi isocitrate dehydrogenase 0.0044 0.2617 0.2617
Brugia malayi MH2 domain containing protein 0.0106 0.6975 0.6975
Echinococcus granulosus GPCR family 2 0.0047 0.2815 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0044 0.2617 0.9294
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0044 0.2617 0.9294
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0044 0.2617 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.6675 0.6675
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 1 1
Brugia malayi Isocitrate dehydrogenase 0.0044 0.2617 0.2617
Echinococcus multilocularis GPCR, family 2 0.0047 0.2815 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0044 0.2617 0.392
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.2815 0.2815
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0044 0.2617 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0044 0.2617 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.2815 1
Schistosoma mansoni hypothetical protein 0.0047 0.2815 0.4218
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 1 1
Schistosoma mansoni hypothetical protein 0.0047 0.2815 0.4218
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0044 0.2617 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0106 0.6975 0.6975
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.2815 0.2815
Loa Loa (eye worm) MH2 domain-containing protein 0.0106 0.6975 0.6975
Loa Loa (eye worm) isocitrate dehydrogenase 0.0044 0.2617 0.2617
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.2815 1
Schistosoma mansoni hypothetical protein 0.0047 0.2815 0.4218
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0044 0.2617 0.9294
Echinococcus multilocularis isocitrate dehydrogenase 0.0044 0.2617 0.9294
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0044 0.2617 0.5
Schistosoma mansoni hypothetical protein 0.0102 0.6675 1
Brugia malayi Latrophilin receptor protein 2 0.0047 0.2815 0.2815
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.2815 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0044 0.2617 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0044 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.6675 0.6675
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.2815 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 100.19 % Cytotoxicity against mouse RAW264.7 cells assessed as cell viability at 100 uM after 24 hrs by MTT assay ChEMBL. 22264489
IC50 (functional) > 100 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production after 24 hrs by Griess method ChEMBL. 22264489

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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