Detailed information for compound 407034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 892.216 | Formula: C55H77N3O7
  • H donors: 5 H acceptors: 7 LogP: 6.62 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(CCNC(=O)N(C1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)O)C)C)O)C)C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
  • InChi: 1S/C55H77N3O7/c1-8-55(65)24-22-43-40-16-12-34-27-38(59)15-17-39(34)49(40)41(31-53(43,55)4)33-10-13-36(14-11-33)57(6)26-25-56-51(64)58(7)37-21-23-52(3)35(28-37)29-46(60)50-44-19-18-42(32(2)9-20-48(62)63)54(44,5)47(61)30-45(50)52/h1,10-11,13-14,27,32,35,37,40-47,50,60-61,65H,9,12,15-26,28-31H2,2-7H3,(H,56,64)(H,62,63)/t32-,35+,37?,40+,41-,42-,43+,44+,45+,46-,47+,50+,52+,53+,54-,55+/m1/s1
  • InChiKey: SCLTZUGPKWXVDE-IBSXURLBSA-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 thyroid hormone receptor, alpha Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens androgen receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, alpha 451 aa 372 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Echinococcus granulosus peroxidasin 0.0972 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Schistosoma mansoni peroxidasin 0.0972 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0368 0.1838 0.0592
Loa Loa (eye worm) animal heme peroxidase 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0972 1 1
Brugia malayi Peroxidasin 0.0972 1 1
Brugia malayi Animal haem peroxidase family protein 0.0972 1 1
Brugia malayi Blistered cuticle protein 3 0.0972 1 1
Onchocerca volvulus 0.0972 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0972 1 1
Onchocerca volvulus Peroxidasin homolog 0.0972 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.033 0.1324 0.0071
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Brugia malayi Animal haem peroxidase family protein 0.0972 1 1
Onchocerca volvulus 0.0972 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0972 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Onchocerca volvulus 0.0972 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0972 1 1
Onchocerca volvulus Peroxidasin homolog 0.0972 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Brugia malayi Animal haem peroxidase family protein 0.0972 1 1
Onchocerca volvulus Peroxidase homolog 0.0972 1 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0972 1 0.5
Echinococcus multilocularis peroxidasin 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Onchocerca volvulus Dual oxidase homolog 0.0972 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Schistosoma mansoni peroxidasin 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1
Loa Loa (eye worm) hypothetical protein 0.0972 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 nM Inhibition of human glucocorticoid receptor ChEMBL. 15293993
Ki (binding) = 0.3 nM Inhibition of human glucocorticoid receptor ChEMBL. 15293993
Ki (binding) = 3.5 nM Inhibition of human progesterone receptor ChEMBL. 15293993
Ki (binding) = 3.5 nM Inhibition of human progesterone receptor ChEMBL. 15293993
Ki (functional) = 15 nM Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity ChEMBL. 15293993
Ki (functional) = 15 nM Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity ChEMBL. 15293993
Ki (binding) = 16 nM Inhibition of human androgen receptor ChEMBL. 15293993
Ki (binding) = 16 nM Inhibition of human androgen receptor ChEMBL. 15293993
Ki (functional) = 34 nM Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity ChEMBL. 15293993
Ki (functional) = 34 nM Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity ChEMBL. 15293993
Ki (binding) = 140 nM Inhibition of human Estrogen receptor alpha ChEMBL. 15293993
Ki (binding) = 140 nM Inhibition of human Estrogen receptor alpha ChEMBL. 15293993
Ki (binding) = 190 nM Inhibition of human Estrogen receptor beta ChEMBL. 15293993
Ki (binding) = 190 nM Inhibition of human Estrogen receptor beta ChEMBL. 15293993
Ki (binding) = 850 nM Inhibition of human Mineralocorticoid receptor ChEMBL. 15293993
Ki (binding) = 850 nM Inhibition of human Mineralocorticoid receptor ChEMBL. 15293993
Ki (binding) > 1250 nM Inhibition of human Thyroid hormone receptor alpha ChEMBL. 15293993
Ki (binding) > 1250 nM Inhibition of human Thyroid hormone receptor alpha ChEMBL. 15293993
Ki (binding) > 2250 nM Inhibition of human Thyroid hormone receptor beta ChEMBL. 15293993
Ki (binding) > 2250 nM Inhibition of human Thyroid hormone receptor beta ChEMBL. 15293993

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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