Detailed information for compound 1511617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.569 | Formula: C25H38O
  • H donors: 0 H acceptors: 0 LogP: 7.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC1=C(c2ccccc2)[C@]2([C@@H](C1)CCC2)OCCCCC
  • InChi: 1S/C25H38O/c1-3-5-7-9-16-22-20-23-17-13-18-25(23,26-19-12-6-4-2)24(22)21-14-10-8-11-15-21/h8,10-11,14-15,23H,3-7,9,12-13,16-20H2,1-2H3/t23-,25+/m1/s1
  • InChiKey: YQLGLIAALNRVKL-NOZRDPDXSA-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 5, group A, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi amidase 0.0324 0.1113 0.1113
Mycobacterium ulcerans hypothetical protein 0.0085 0.0186 0.0652
Trypanosoma brucei hypothetical protein, conserved 0.0737 0.2711 1
Brugia malayi hypothetical protein 0.0348 0.1206 0.1206
Schistosoma mansoni hypothetical protein 0.0099 0.024 0.0231
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0028 0.0018
Brugia malayi Amidase family protein 0.0039 0.001 0.001
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0028 0.0028
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0043 0.0024 0.0053
Trypanosoma cruzi amidase, putative 0.0039 0.001 0.5
Brugia malayi Amidase family protein 0.0039 0.001 0.001
Mycobacterium leprae conserved hypothetical protein 0.0737 0.2711 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0737 0.2711 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0737 0.2711 1
Schistosoma mansoni amidase 0.0324 0.1113 0.1104
Schistosoma mansoni single-minded 0.0104 0.026 0.025
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0123 0.0335 0.0325
Leishmania major phosphopantetheinyl transferase-like protein 0.0737 0.2711 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0186 0.0186
Brugia malayi hypoxia-induced factor 1 0.0321 0.1101 0.1101
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0324 0.1113 0.1104
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0043 0.0043
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0028 0.0018
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0028 0.0018
Loa Loa (eye worm) hypothetical protein 0.0123 0.0335 0.0335
Echinococcus multilocularis transfer RNA-Lys 0.0077 0.0156 0.0146
Echinococcus granulosus single minded 2 0.0077 0.0156 0.0146
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0043 0.0024 0.0053
Echinococcus granulosus FTZ F1 alpha 0.0489 0.175 0.1741
Loa Loa (eye worm) hypothetical protein 0.0348 0.1206 0.1206
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.0335 0.0335
Loa Loa (eye worm) hypothetical protein 0.0324 0.1113 0.1113
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0028 0.0018
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0324 0.1113 0.1104
Echinococcus granulosus fatty acid amide hydrolase 1 0.0324 0.1113 0.1104
Trypanosoma cruzi amidase, putative 0.0039 0.001 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0737 0.2711 1
Echinococcus multilocularis FTZ F1 alpha 0.0123 0.0335 0.0325
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0737 0.2711 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0737 0.2711 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0737 0.2711 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0028 0.0018
Onchocerca volvulus 0.0077 0.0156 0.0156
Loa Loa (eye worm) amidase 0.0039 0.001 0.001
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0737 0.2711 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0043 0.0043
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0043 0.0043
Brugia malayi maoC like domain containing protein 0.0085 0.0186 0.0186
Brugia malayi bHLH-PAS transcription factor 0.0077 0.0156 0.0156
Schistosoma mansoni aryl hydrocarbon receptor 0.0104 0.026 0.025
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0737 0.2711 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0043 0.0043
Schistosoma mansoni fatty-acid amide hydrolase 0.0324 0.1113 0.1104
Brugia malayi PAS domain containing protein 0.0104 0.026 0.026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0028 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.0335 0.0335
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0085 0.0186 0.0652
Echinococcus granulosus fatty acid amide hydrolase 1 0.0324 0.1113 0.1104
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0028 0.0028
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0737 0.2711 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0123 0.0335 0.0325
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0076 0.0153 0.0358
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0043 0.0024 0.0024
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0028 0.0018
Loa Loa (eye worm) amidase 0.0039 0.001 0.001
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.0043 0.0024 0.0024
Brugia malayi putative amidase 0.0039 0.001 0.001
Mycobacterium ulcerans dehydratase 0.0085 0.0186 0.0652
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0085 0.0186 0.0652
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0043 0.0024 0.0053
Loa Loa (eye worm) hypoxia-induced factor 1 0.0321 0.1101 0.1101
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0737 0.2711 1
Mycobacterium ulcerans putative regulatory protein 0.0077 0.0156 0.054
Entamoeba histolytica hypothetical protein 0.0737 0.2711 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0123 0.0335 0.0325

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.4 Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control ChEMBL. 21391689
pEC50 (functional) Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control ChEMBL. 21391689
Ratio (functional) = 0.43 Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay ChEMBL. 21391689

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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