Detailed information for compound 1182131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.91 | Formula: C23H17ClN2O4S
  • H donors: 1 H acceptors: 4 LogP: 4.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cnc2c(c1c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)cccc2Cl
  • InChi: 1S/C23H17ClN2O4S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)21-18-9-4-10-20(24)22(18)26-13-19(21)23(25)27/h2-13H,1H3,(H2,25,27)
  • InChiKey: AIOWJRXDKURKOW-UHFFFAOYSA-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 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
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 nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0393 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0192 0.7023 0.7023
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0393 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0393 0.5
Onchocerca volvulus 0.0111 0.343 0.4181
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0043 0.0393 0.0393
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0393 0.5
Schistosoma mansoni alpha-glucosidase 0.0166 0.5836 0.5836
Echinococcus multilocularis lysosomal alpha glucosidase 0.0192 0.7023 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0192 0.7023 0.7023
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.0393 0.5
Schistosoma mansoni gabp alpha 0.0085 0.2289 0.2289
Loa Loa (eye worm) hypothetical protein 0.0219 0.8204 0.8204
Brugia malayi Ets-domain containing protein 0.0085 0.2289 0.2289
Echinococcus granulosus lysosomal alpha glucosidase 0.0192 0.7023 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0043 0.0393 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0043 0.0393 0.056
Echinococcus multilocularis GA binding protein alpha chain 0.0085 0.2289 0.326
Leishmania major alpha glucosidase II subunit, putative 0.0043 0.0393 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0043 0.0393 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0393 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.0393 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0192 0.7023 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.174 0.174
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0085 0.2289 0.2289
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.0393 0.5
Schistosoma mansoni alpha glucosidase 0.0043 0.0393 0.0393
Trypanosoma brucei glucosidase, putative 0.0043 0.0393 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0043 0.0393 0.0393
Echinococcus granulosus GA binding protein alpha chain 0.0085 0.2289 0.326
Brugia malayi Ets-domain containing protein 0.0085 0.2289 0.2289
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0393 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0043 0.0393 0.056
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.0393 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0043 0.0393 0.5
Brugia malayi ecdysteroid receptor 0.0219 0.8204 0.8204
Schistosoma mansoni alpha-glucosidase 0.0166 0.5836 0.5836
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.0393 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0219 0.8204 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 71 % Stimulation of [3H]cholesterol efflux in human THP1 foam cells loaded with ac-LDL relative to TO901317 ChEMBL. 19962892
EC50 (functional) = 10 nM Stimulation of [3H]cholesterol efflux in human THP1 foam cells loaded with ac-LDL ChEMBL. 19962892
EC50 (functional) = 0.44 uM Effect on ABCA1 gene expression in human differentiated THP1 cells ChEMBL. 19962892
EC50 (binding) = 0.63 uM Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay ChEMBL. 19962892
EC50 (functional) = 1.25 uM Effect on triglyceride accumulation in human HepG2 cells ChEMBL. 19962892
EC50 (binding) = 3 uM Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay ChEMBL. 19962892
Efficacy (binding) = 57 % Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay relative to T0901317 ChEMBL. 19962892
Efficacy (functional) = 68 % Effect on triglyceride accumulation in human HepG2 cells relative to TO901317 ChEMBL. 19962892
Efficacy (binding) = 72 % Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay relative to T0901317 ChEMBL. 19962892
Efficacy (functional) = 107 % Effect on ABCA1 gene expression in human differentiated THP1 cells relative to TO901317 ChEMBL. 19962892
IC50 (binding) = 16 nM Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method ChEMBL. 19962892
IC50 (binding) = 543 nM Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method ChEMBL. 19962892

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19962892

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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