Detailed information for compound 1788797

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.75 | Formula: C14H9ClN2O4S
  • H donors: 3 H acceptors: 5 LogP: 3.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CNC(=O)c1nc(Cl)c2c(c1O)sc1c2cccc1
  • InChi: 1S/C14H9ClN2O4S/c15-13-9-6-3-1-2-4-7(6)22-12(9)11(20)10(17-13)14(21)16-5-8(18)19/h1-4,20H,5H2,(H,16,21)(H,18,19)
  • InChiKey: SUZWDPWTSZJJTB-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 egl-9 family hypoxia-inducible factor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum 2OG-Fe(II) oxygenase family protein, putative Get druggable targets OG5_131326 All targets in OG5_131326
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131326 All targets in OG5_131326
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
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0156 0 0.5
Entamoeba histolytica hypothetical protein 0.0156 0 0.5
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.016 0.0027 0.0027
Echinococcus multilocularis beta adrenergic receptor kinase 0.016 0.0027 0.003
Schistosoma mansoni serine/threonine protein kinase 0.016 0.0027 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.0156 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1564 1 1
Entamoeba histolytica hypothetical protein 0.0156 0 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1408 0.8892 0.8892
Entamoeba histolytica hypothetical protein 0.0156 0 0.5
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1408 0.8892 0.8892
Trichomonas vaginalis conserved hypothetical protein 0.0156 0 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1564 1 1
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1408 0.8892 1
Trichomonas vaginalis conserved hypothetical protein 0.0156 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.016 0.0027 0.0027
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1408 0.8892 1
Loa Loa (eye worm) hypothetical protein 0.0305 0.1061 0.1061
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1408 0.8892 0.8892
Trichomonas vaginalis conserved hypothetical protein 0.0156 0 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.016 0.0027 0.003
Trichomonas vaginalis conserved hypothetical protein 0.0156 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0156 0 0.5

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 63.2 % Bioavailability in CD1 mouse at 4 mg/kg, iv ChEMBL. 24042008
IC50 (binding) = 0 uM Inhibition of recombinant PHD2 (unknown origin) using FITC-labeled ACA-DLDLEALAPYIPADDDFQLR as substrate after 1 hr by fluorescence polarization assay ChEMBL. 23977883
IC50 (binding) = 1.5 uM Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay ChEMBL. 24042008
Inhibition (binding) Inhibition of PHD2 in human Hep3B cells assessed as stabilization of HIF-1alpha at 3 to 100 uM after 24 hrs ChEMBL. 24042008
Inhibition (binding) Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO secretion at 50 uM after 24 hrs by ELISA ChEMBL. 24042008
Inhibition (binding) Inhibition of PHD2 in human Hep3B cells assessed as stabilization of HIF-2alpha at 3 to 100 uM after 24 hrs ChEMBL. 24042008

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

2 literature references were collected for this gene.

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