Detailed information for compound 926766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.838 | Formula: C25H16Cl3N3OS
  • H donors: 1 H acceptors: 4 LogP: 6.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)Cc1c(Cl)nc2c(c1Cl)cc(cc2)C(c1cncs1)(c1ccncc1)O
  • InChi: 1S/C25H16Cl3N3OS/c26-18-4-1-15(2-5-18)11-20-23(27)19-12-17(3-6-21(19)31-24(20)28)25(32,22-13-30-14-33-22)16-7-9-29-10-8-16/h1-10,12-14,32H,11H2
  • InChiKey: IHLATMKKENEVMM-UHFFFAOYSA-N  

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 RAR-related orphan receptor C 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis frizzled 0.0077 0.2208 0.302
Echinococcus granulosus frizzled 5 0.0077 0.2208 0.302
Echinococcus multilocularis secreted frizzled protein 5 0.0077 0.2208 0.302
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0077 0.2208 0.302
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0077 0.2208 0.302
Schistosoma mansoni wnt inhibitor frzb2 0.0077 0.2208 0.302
Schistosoma mansoni netrin 0.0224 0.7312 1
Schistosoma mansoni netrin 0.0224 0.7312 1
Schistosoma mansoni frizzled-like receptor 0.0077 0.2208 0.302
Echinococcus granulosus frizzled 0.0077 0.2208 0.302
Echinococcus granulosus frizzled 0.0077 0.2208 0.302
Loa Loa (eye worm) hypothetical protein 0.0077 0.2208 0.302
Brugia malayi Fz domain containing protein 0.0077 0.2208 0.302
Echinococcus granulosus secreted frizzled protein 0.0077 0.2208 0.302
Loa Loa (eye worm) hypothetical protein 0.0077 0.2208 0.302
Echinococcus granulosus smoothened 0.0077 0.2208 0.302
Brugia malayi Unc-6 protein precursor 0.0224 0.7312 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.7312 1
Echinococcus multilocularis netrin 1 0.0224 0.7312 1
Echinococcus multilocularis frizzled 0.0077 0.2208 0.302
Brugia malayi Fz domain containing protein 0.0077 0.2208 0.302
Schistosoma mansoni secreted frizzled-related protein 0.0077 0.2208 0.302
Echinococcus multilocularis frizzled 4 0.0077 0.2208 0.302
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0077 0.2208 0.302
Loa Loa (eye worm) sfrp2 0.0077 0.2208 0.302
Echinococcus granulosus frizzled 0.0077 0.2208 0.302
Echinococcus multilocularis secreted frizzled protein 0.0077 0.2208 0.302
Echinococcus granulosus netrin 1 0.0224 0.7312 1
Schistosoma mansoni frizzled-like receptor 0.0077 0.2208 0.302
Echinococcus granulosus frizzled 4 0.0077 0.2208 0.302
Echinococcus multilocularis frizzled 5 0.0077 0.2208 0.302
Echinococcus granulosus secreted frizzled protein 5 0.0077 0.2208 0.302
Echinococcus multilocularis frizzled 10 0.0077 0.2208 0.302
Schistosoma mansoni frizzled 0.0077 0.2208 0.302
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0077 0.2208 0.302
Echinococcus multilocularis secreted frizzled protein 0.0077 0.2208 0.302
Echinococcus multilocularis smoothened 0.0077 0.2208 0.302

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0065 uM Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay ChEMBL. 25147600
Inhibition (binding) = 85 % Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay relative to untreated control ChEMBL. 25147600
Kd (binding) = 0.00083 uM Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay ChEMBL. 25147600

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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