Detailed information for compound 1550879

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.537 | Formula: C24H26N2O8S
  • H donors: 1 H acceptors: 4 LogP: 2.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(C)c(o2)C(=O)OCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C
  • InChi: 1S/C24H26N2O8S/c1-15-4-5-17(12-21(15)35(29,30)26-8-10-32-11-9-26)25-22(27)14-33-24(28)23-16(2)19-13-18(31-3)6-7-20(19)34-23/h4-7,12-13H,8-11,14H2,1-3H3,(H,25,27)
  • InChiKey: ICECKIHKRGFCHA-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 TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 protein pangolin J 0.0239 0.2687 0.8391
Echinococcus granulosus hypothetical protein 0.0235 0.2642 0.2044
Trypanosoma cruzi hypothetical protein, conserved 0.0109 0.1146 0.5
Schistosoma mansoni hypothetical protein 0.0235 0.2642 0.864
Schistosoma mansoni hypothetical protein 0.027 0.3058 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0752 0.2459
Schistosoma mansoni hypothetical protein 0.0165 0.1803 0.5895
Echinococcus multilocularis expressed conserved protein 0.0109 0.1146 0.1707
Mycobacterium ulcerans hypothetical protein 0.0052 0.0455 0.5
Echinococcus multilocularis expressed conserved protein 0.027 0.3058 1
Schistosoma mansoni beta-catenin 0.0096 0.099 0.3238
Schistosoma mansoni hypothetical protein 0.0052 0.0455 0.1487
Echinococcus granulosus protein pangolin J 0.0239 0.2687 0.2092
Brugia malayi hypothetical protein 0.0109 0.1146 1
Echinococcus granulosus expressed conserved protein 0.0109 0.1146 0.0426
Echinococcus granulosus proteasome assembly chaperone 2 0.0165 0.1803 0.1136
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0752 0.2459
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0752 0.2459
Mycobacterium tuberculosis Conserved alanine and leucine rich protein 0.0052 0.0455 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0752 0.2459
Toxoplasma gondii hypothetical protein 0.0109 0.1146 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0752 0.2459
Mycobacterium ulcerans hypothetical protein 0.0052 0.0455 0.5
Echinococcus multilocularis proteasome assembly chaperone 2 0.0165 0.1803 0.4557
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0096 0.099 0.6054
Onchocerca volvulus Cirhin homolog 0.0096 0.0983 0.5
Trichomonas vaginalis hypothetical protein 0.0165 0.1803 0.5
Loa Loa (eye worm) HMP-2 protein 0.0096 0.099 1
Echinococcus multilocularis beta catenin 0.0096 0.099 0.1034
Mycobacterium leprae conserved hypothetical protein 0.0052 0.0455 0.5
Mycobacterium leprae conserved hypothetical protein 0.0052 0.0455 0.5
Echinococcus granulosus beta catenin 0.0096 0.099 0.0258
Mycobacterium tuberculosis Conserved hypothetical protein 0.0052 0.0455 0.5
Entamoeba histolytica hypothetical protein 0.0165 0.1803 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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