Detailed information for compound 431344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 622.773 | Formula: C37H38N2O5S
  • H donors: 1 H acceptors: 4 LogP: 8.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CS(=O)(=O)c1ccc2c(c1)N=C(c1ccc(cc1)C(=O)O)c1c(N2C)cc2c(c1)C(C)(C)CCC2(C)C
  • InChi: 1S/C37H38N2O5S/c1-36(2)17-18-37(3,4)30-21-33-28(20-29(30)36)34(24-9-11-25(12-10-24)35(40)41)38-31-19-27(15-16-32(31)39(33)5)45(42,43)22-23-7-13-26(44-6)14-8-23/h7-16,19-21H,17-18,22H2,1-6H3,(H,40,41)
  • InChiKey: JGRVEJNVSVJOBD-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 retinoid X receptor, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni intermediate filament proteins 0.0026 0.1072 0.1072
Echinococcus granulosus intermediate filament protein 0.0026 0.1072 0.1072
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0572 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0217 0.0427
Echinococcus granulosus lamin dm0 0.0026 0.1072 0.1072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.508 0.508
Echinococcus multilocularis musashi 0.0026 0.1072 0.1072
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0572 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0187 0.0368
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.508 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0572 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.3142 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.1072 0.2111
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0572 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0123 0.7248 0.7248
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0572 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0217 0.0217
Schistosoma mansoni hypothetical protein 0.0167 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.508 0.508
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0572 0.0572
Onchocerca volvulus 0.0026 0.1072 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.508 0.508
Loa Loa (eye worm) hypothetical protein 0.0026 0.1072 0.2111
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.3142 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.3142 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0572 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.3142 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0572 0.5
Brugia malayi intermediate filament protein 0.0026 0.1072 0.2111
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.508 0.508
Schistosoma mansoni ap endonuclease 0.0018 0.0572 0.0572
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.3142 0.3142
Schistosoma mansoni ap endonuclease 0.0018 0.0572 0.0572
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0217 0.0217
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0572 0.0572
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.3142 0.3142
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.508 0.508
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.3142 1
Echinococcus multilocularis geminin 0.0167 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.3142 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0187 0.0368
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.508 0.508
Onchocerca volvulus 0.0026 0.1072 1
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0305 0.06
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0572 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.508 1
Echinococcus multilocularis lamin dm0 0.0026 0.1072 0.1072
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0572 0.1126
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.3142 0.3142
Echinococcus multilocularis lamin 0.0026 0.1072 0.1072
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0128 0.7555 0.7555
Echinococcus granulosus lamin 0.0026 0.1072 0.1072
Loa Loa (eye worm) hypothetical protein 0.0026 0.1042 0.2052
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0572 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0572 0.1126
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0572 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.3142 0.3142
Schistosoma mansoni lamin 0.0026 0.1072 0.1072
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0572 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.1072 0.2111
Schistosoma mansoni lamin 0.0026 0.1072 0.1072
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0305 0.06
Schistosoma mansoni retinoic acid receptor RXR 0.0128 0.7555 0.7555
Schistosoma mansoni hypothetical protein 0.0167 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.508 0.508
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.1072 0.2111

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.78 uM Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation ChEMBL. 17651968
IC50 (binding) = 0.78 uM Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation ChEMBL. 17651968
IC50 (binding) = 1.4 uM Inhibition of LG100268-induced RXRalpha transactivation ChEMBL. 17651968
IC50 (binding) = 1.4 uM Inhibition of LG100268-induced RXRalpha transactivation ChEMBL. 17651968

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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