Detailed information for compound 1558874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.556 | Formula: C27H34O4
  • H donors: 1 H acceptors: 2 LogP: 6.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\CC[C@]1(C)C=Cc2c(O1)c(C)cc(c2)O)/C[C@@H]1C=C(C(=O)O1)CCC=C(C)C
  • InChi: 1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27-/m1/s1
  • InChiKey: BNWXBVSPPVIYFO-URLCLMEBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans electron transfer protein FdxB 0.0049 0.062 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0556 0.9174 0.9119
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0049 0.062 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.062 0.0676
Trypanosoma cruzi fatty acid desaturase, putative 0.0605 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.0605 1 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0049 0.062 0.5
Loa Loa (eye worm) FAT-3 protein 0.0049 0.062 0.0676
Onchocerca volvulus 0.0049 0.062 0.062
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0049 0.062 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0049 0.062 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0049 0.062 1
Onchocerca volvulus 0.0605 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0556 0.9174 0.5
Onchocerca volvulus 0.0605 1 1
Leishmania major fatty-acid desaturase, putative 0.0605 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0556 0.9174 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0049 0.062 0.5
Schistosoma mansoni fatty acid desaturase 0.0049 0.062 1
Mycobacterium ulcerans hypothetical protein 0.0049 0.062 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0049 0.062 0.5
Brugia malayi acyl-CoA desaturase 0.0556 0.9174 1
Mycobacterium ulcerans hypothetical protein 0.0049 0.062 0.5
Brugia malayi Fatty acid desaturase family protein 0.0049 0.062 0.0676
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0049 0.062 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0049 0.062 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0049 0.062 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0556 0.9174 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0049 0.062 0.0676
Loa Loa (eye worm) fatty acid desaturase 0.0049 0.062 0.0676
Brugia malayi Delta5 fatty acid desaturase 0.0049 0.062 0.0676
Echinococcus granulosus Fatty acid desaturase type 1 0.0049 0.062 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0049 0.062 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0049 0.062 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0556 0.9174 0.9119
Brugia malayi Fatty acid desaturase family protein 0.0049 0.062 0.0676

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to human FXR ligand binding domain cell free system assessed as release of co-activator peptide SRC-1 after 1 hr by surface plasmon resonance method ChEMBL. 21142112
Activity (binding) Effect on human Gal4-fused ERalpha at 10 uM by luciferase reporter gene assay ChEMBL. 21142112
Activity (binding) Effect on human Gal4-fused GR at 10 uM by luciferase reporter gene assay ChEMBL. 21142112
Activity (binding) Effect on human Gal4-fused RAR alpha at 10 uM by luciferase reporter gene assay ChEMBL. 21142112
IC50 (functional) = 2.5 uM Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay ChEMBL. 21142112

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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