Detailed information for compound 1388350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.577 | Formula: C26H28N2O4S
  • H donors: 0 H acceptors: 3 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCc2c1cccc2)Cc1ccccc1
  • InChi: 1S/C26H28N2O4S/c1-32-18-17-27(20-21-9-3-2-4-10-21)26(29)23-12-7-14-24(19-23)33(30,31)28-16-8-13-22-11-5-6-15-25(22)28/h2-7,9-12,14-15,19H,8,13,16-18,20H2,1H3
  • InChiKey: JKYLXPZTHNMMBX-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 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) MH2 domain-containing protein 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) transcription factor SMAD2 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
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
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Toxoplasma gondii divalent metal transporter, putative 0.0164 1 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0164 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0746 0.5
Mycobacterium ulcerans manganese transport protein MntH 0.0164 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8613 0.8501
Plasmodium vivax metal transporter, putative 0.0164 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.8613 0.8613
Echinococcus granulosus divalent metal transporter DMT1B 0.0164 1 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0746 0.5
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0102 0.5662 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0164 1 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0746 0.5
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0102 0.5662 1
Plasmodium falciparum transporter, putative 0.0164 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8613 0.8501
Brugia malayi hypothetical protein 0.003 0.0746 0.0746
Echinococcus multilocularis divalent metal transporter DMT1B 0.0164 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0746 0.5
Onchocerca volvulus Protein Malvolio homolog 0.0164 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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