Detailed information for compound 431338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 608.746 | Formula: C36H36N2O5S
  • H donors: 1 H acceptors: 4 LogP: 8.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)S(=O)(=O)c1ccc2c(c1)N=C(c1ccc(cc1)C(=O)O)c1c(N2C)cc2c(c1)C(C)(C)CCC2(C)C
  • InChi: 1S/C36H36N2O5S/c1-35(2)17-18-36(3,4)29-21-32-27(20-28(29)35)33(22-7-9-23(10-8-22)34(39)40)37-30-19-26(15-16-31(30)38(32)5)44(41,42)25-13-11-24(43-6)12-14-25/h7-16,19-21H,17-18H2,1-6H3,(H,39,40)
  • InChiKey: IROQZHATCUDQPB-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
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
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
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
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.145 0.6803 0.5
Schistosoma mansoni pyruvate carboxylase 0.0763 0.2839 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0763 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0763 0.2839 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0763 0.2839 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0763 0.2839 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2004 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.2004 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0342 0.0405 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1934 0.9595 0.5
Toxoplasma gondii pyruvate carboxylase 0.0763 0.2839 0.2839
Leishmania major carboxylase, putative 0.0763 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0763 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0342 0.0405 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.145 0.6803 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0763 0.2839 1
Chlamydia trachomatis biotin carboxylase 0.0693 0.2433 1
Trypanosoma brucei acetyl-CoA carboxylase 0.2004 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0763 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.1241 0.5594 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0763 0.2839 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2004 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2004 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0763 0.2839 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0763 0.2839 0.2839
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0763 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0763 0.2839 1
Leishmania major acetyl-CoA carboxylase, putative 0.2004 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.1934 0.9595 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0763 0.2839 0.5074
Trypanosoma brucei unspecified product 0.0502 0.1329 0.1329
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0763 0.2839 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0763 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0763 0.2839 0.5074
Mycobacterium ulcerans pyruvate carboxylase 0.0763 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation ChEMBL. 17651968
IC50 (binding) = 0.17 uM Inhibition of 9-cis-retinoic acid-induced RXRalpha transactivation ChEMBL. 17651968
IC50 (binding) = 0.36 uM Inhibition of LG100268-induced RXRalpha transactivation ChEMBL. 17651968
IC50 (binding) = 0.36 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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