Detailed information for compound 1485259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.565 | Formula: C25H28N2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1CN(C(=O)c1cc(ccc1C)S(=O)(=O)NCc1ccccc1)C
  • InChi: 1S/C25H28N2O5S/c1-18-10-13-22(33(29,30)26-16-19-8-6-5-7-9-19)15-23(18)25(28)27(2)17-20-11-12-21(31-3)14-24(20)32-4/h5-15,26H,16-17H2,1-4H3
  • InChiKey: LHVQLINMTRANAG-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor 2 0.0104 0.1126 0.1126
Schistosoma mansoni glutamate receptor kainate 0.0232 0.8816 1
Brugia malayi MH2 domain containing protein 0.0144 0.3556 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0123 0.231 0.231
Schistosoma mansoni glutamate receptor NMDA 0.0123 0.231 0.154
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3556 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0251 1 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0166 0.4883 0.4883
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0251 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0104 0.1126 0.1126
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0251 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0251 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0104 0.1126 0.1126
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0251 1 1
Schistosoma mansoni glutamate receptor kainate 0.0232 0.8816 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0166 0.4883 0.4883
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0166 0.4883 0.4883
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0123 0.231 0.231
Echinococcus multilocularis NMDA receptor 0.0166 0.4883 0.4883
Echinococcus multilocularis glutamate receptor 2 0.0123 0.231 0.231
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0166 0.4883 0.4883
Echinococcus granulosus glutamate receptor 2 0.0123 0.231 0.231
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3556 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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