Detailed information for compound 1491959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 670.697 | Formula: C23H37Na3O12S3
  • H donors: 3 H acceptors: 9 LogP: 3.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)[O-])[C@H](C2)OS(=O)(=O)[O-])CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]
  • InChi: 1S/C23H40O12S3.3Na/c1-14(9-11-33-36(24,25)26)17-6-7-18-16-5-4-15-12-20(34-37(27,28)29)21(35-38(30,31)32)13-23(15,3)19(16)8-10-22(17,18)2;;;/h14-21H,4-13H2,1-3H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/t14-,15+,16+,17-,18+,19+,20+,21+,22-,23+;;;/m1.../s1
  • InChiKey: RXCJCTQFVNDACR-JETNXUBLSA-K  

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
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.2617 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0111 0.1188 0.1371
Echinococcus granulosus lysine specific histone demethylase 1A 0.0111 0.1188 0.1371
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0161 0.1797 0.1797
Echinococcus multilocularis 0.0111 0.1188 0.1188
Brugia malayi SWIRM domain containing protein 0.0111 0.1188 0.454
Loa Loa (eye worm) hypothetical protein 0.0111 0.1188 0.454
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0161 0.1797 0.2073
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0161 0.1797 0.1797
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0111 0.1188 0.1188
Loa Loa (eye worm) hypothetical protein 0.0049 0.0448 0.1713
Schistosoma mansoni amine oxidase 0.0111 0.1188 0.1188
Loa Loa (eye worm) hypothetical protein 0.0111 0.1188 0.454
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0056 0.053 0.5
Brugia malayi hypothetical protein 0.0111 0.1188 0.454
Loa Loa (eye worm) calcium channel 0.0161 0.1797 0.6865
Schistosoma mansoni amine oxidase 0.0111 0.1188 0.1188
Onchocerca volvulus 0.0111 0.1188 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0111 0.1188 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1188 0.454
Echinococcus granulosus voltage dependent calcium channel 0.0161 0.1797 0.2073
Loa Loa (eye worm) voltage-dependent calcium channel 0.0056 0.053 0.2025
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0161 0.1797 0.1797
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0111 0.1188 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0731 0.8665 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0111 0.1188 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0111 0.1188 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0161 0.1797 0.1797
Plasmodium falciparum protoporphyrinogen oxidase 0.0111 0.1188 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0161 0.1797 0.1797
Plasmodium vivax hypothetical protein, conserved 0.0111 0.1188 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.1797 0.6865
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0111 0.1188 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0842 1 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1188 0.454
Loa Loa (eye worm) hypothetical protein 0.0056 0.053 0.2025
Loa Loa (eye worm) hypothetical protein 0.0049 0.0448 0.1713
Leishmania major UDP-galactopyranose mutase 0.0111 0.1188 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0111 0.1188 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1188 0.454
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0161 0.1797 0.2073
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0161 0.1797 0.6865
Toxoplasma gondii histone lysine-specific demethylase 0.0111 0.1188 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0161 0.1797 0.2073
Plasmodium vivax hypothetical protein, conserved 0.0111 0.1188 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0842 1 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0111 0.1188 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0731 0.8665 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0842 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0842 1 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0056 0.053 0.0612
Brugia malayi follicle stimulating hormone receptor 0.0229 0.2617 1
Schistosoma mansoni voltage-gated cation channel 0.0161 0.1797 0.1797
Echinococcus multilocularis voltage dependent calcium channel 0.0161 0.1797 0.1797
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0111 0.1188 0.1188
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0161 0.1797 0.1797
Loa Loa (eye worm) hypothetical protein 0.0111 0.1188 0.454
Brugia malayi amine oxidase, flavin-containing family protein 0.0111 0.1188 0.454
Toxoplasma gondii transporter, cation channel family protein 0.0056 0.053 0.1104
Echinococcus multilocularis voltage dependent calcium channel 0.0161 0.1797 0.1797

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Induction of PXR-mediated CYP3A4 gene expression in human HepG2 cells at 50 uM by RT-PCR analysis ChEMBL. 21141967
Activity (binding) Induction of PXR-mediated MDR1 gene expression in human HepG2 cells at 50 uM by RT-PCR analysis ChEMBL. 21141967
FC (binding) = 4 Transactivation of PXR in human HepG2 cells assessed as induction of beta-galactosidase activity at 50 uM by luciferase reporter gene assay relative to control ChEMBL. 21141967
Inhibition (functional) = 50 % Immunomodulatory activity in mouse RAW264.7 cells assessed as inhibition of IL1-beta mRNA expression at 50 uM by RT-PCR analysis ChEMBL. 21141967

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

1 literature reference was collected for this gene.

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