Detailed information for compound 1489154

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.534 | Formula: C19H24N2O5S2
  • H donors: 0 H acceptors: 4 LogP: 1.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCCN(C1)S(=O)(=O)c1ccc2c3c1CC(=O)N3CC(S2)C
  • InChi: 1S/C19H24N2O5S2/c1-3-26-19(23)13-5-4-8-20(11-13)28(24,25)16-7-6-15-18-14(16)9-17(22)21(18)10-12(2)27-15/h6-7,12-13H,3-5,8-11H2,1-2H3
  • InChiKey: AVVPEPGASSPUEV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Toxoplasma gondii kringle domain-containing protein 0.012 0.0697 0.0697
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0594 1 1
Loa Loa (eye worm) hypothetical protein 0.0594 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0594 1 1
Echinococcus granulosus tissue type plasminogen activator 0.012 0.0697 0.0697
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0594 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0594 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0594 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0697 0.0697
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0594 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0594 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0594 1 1
Brugia malayi Kringle domain containing protein 0.012 0.0697 0.0697
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0362 0.5453 0.5453
Leishmania major hypothetical protein, conserved 0.012 0.0697 0.0697
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0594 1 0.5
Brugia malayi Trypsin family protein 0.0362 0.5453 0.5453
Onchocerca volvulus 0.0362 0.5453 0.5112
Loa Loa (eye worm) TK/ROR protein kinase 0.012 0.0697 0.0697
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0594 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0594 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0594 1 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.012 0.0697 0.0697
Echinococcus granulosus eukaryotic initiation factor 4A 0.0594 1 1
Onchocerca volvulus 0.0318 0.4585 0.418
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0594 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0594 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0594 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0594 1 1
Schistosoma mansoni hypothetical protein 0.012 0.0697 0.0697
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0594 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0594 1 1
Plasmodium vivax RNA helicase-1, putative 0.0594 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0362 0.5453 0.5453
Plasmodium vivax cysteine repeat modular protein 1, putative 0.012 0.0697 0.0697
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0594 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.012 0.0697 0.0697
Loa Loa (eye worm) hypothetical protein 0.0362 0.5453 0.5453
Leishmania major eukaryotic initiation factor 4a, putative 0.0594 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.012 0.0697 0.0697
Brugia malayi Protein kinase domain containing protein 0.012 0.0697 0.0697
Loa Loa (eye worm) hypothetical protein 0.0362 0.5453 0.5453

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6535 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) 8.2753 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) 19.9526 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.