Detailed information for compound 450092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.305 | Formula: C17H14N2O3
  • H donors: 2 H acceptors: 2 LogP: 2.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)COc1ccc2c(c1)ccc(=O)[nH]2
  • InChi: 1S/C17H14N2O3/c20-16-9-6-12-10-14(7-8-15(12)19-16)22-11-17(21)18-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,21)(H,19,20)
  • InChiKey: IGSQCKZMQRQQHS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 neutral amino acid transporter excitatory amino acid transporter 0.1944 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0862 0.4395 0.4395
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0862 0.4395 0.4395
Echinococcus multilocularis neutral amino acid transporter A 0.1944 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.1944 1 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0862 0.4395 0.4372
Echinococcus granulosus excitatory amino acid transporter 3 0.1944 1 1
Chlamydia trachomatis glutamate symporter 0.1944 1 1
Schistosoma mansoni vesicular amine transporter 0.0021 0.0041 0.0041
Treponema pallidum glutamate transporter 0.0862 0.4395 0.5
Echinococcus multilocularis excitatory amino acid transporter 3 0.1944 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1944 1 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.1944 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0338 0.1681 0.1647
Schistosoma mansoni nephrin 0.0026 0.0068 0.0068
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0021 0.0041 0.0041
Loa Loa (eye worm) excitatory amino acid transporter 0.1944 1 1
Echinococcus granulosus twitchin 0.0026 0.0068 0.0028
Echinococcus multilocularis Excitatory amino acid transporter 0.1944 1 1
Schistosoma mansoni cell adhesion molecule 0.0028 0.0076 0.0076
Onchocerca volvulus Tyrosine kinase homolog 0.0315 0.1566 0.0038
Echinococcus multilocularis roundabout 2 0.0033 0.0104 0.0063
Loa Loa (eye worm) hypothetical protein 0.0028 0.0076 0.0035
Onchocerca volvulus Excitatory amino acid transporter homolog 0.1944 1 1
Echinococcus granulosus neutral amino acid transporter 0.1944 1 1
Echinococcus granulosus neutral amino acid transporter A 0.1944 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0028 0.0076 0.0035
Echinococcus granulosus roundabout 2 0.0033 0.0104 0.0063
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0021 0.0041 0.0041
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0338 0.1681 0.1647
Echinococcus granulosus neutral amino acid transporter A 0.1944 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.1944 1 1
Echinococcus granulosus excitatory amino acid transporter 2 0.1944 1 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.1944 1 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.1944 1 1
Echinococcus granulosus neuroglian 0.0026 0.0068 0.0028
Treponema pallidum glutamate/aspartate transporter 0.0862 0.4395 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.1944 1 1
Echinococcus multilocularis Excitatory amino acid transporter 0.1944 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0862 0.4395 0.4372
Loa Loa (eye worm) hypothetical protein 0.0033 0.0104 0.0063
Echinococcus granulosus excitatory amino acid transporter 2 0.1944 1 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.1944 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.1944 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.1944 1 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.1944 1 1
Echinococcus multilocularis neuroglian 0.0026 0.0068 0.0028
Loa Loa (eye worm) hypothetical protein 0.0033 0.0104 0.0063

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5.36 % Antiplatelet activity against U46619-induced rabbit platelet aggregation in at 100 uM ChEMBL. 17689252
Activity (functional) = 11.25 % Antiplatelet activity against collagen-induced rabbit platelet aggregation at 100 uM ChEMBL. 17689252
Activity (functional) = 13.95 % Antiplatelet activity against arachidonic acid-induced rabbit platelet aggregation at 100 uM ChEMBL. 17689252
Activity (functional) = 82.15 % Antiplatelet activity against thrombin-induced rabbit platelet aggregation at 100 uM ChEMBL. 17689252
GI50 (functional) = 43.5 uM Antiproliferative activity against human NCI-H661 cells after 48 hrs by MTT assay ChEMBL. 17689252
GI50 (functional) = 43.5 uM Antiproliferative activity against human NCI-H661 cells after 48 hrs by MTT assay ChEMBL. 17689252
GI50 (functional) > 50 uM Antiproliferative activity against human MT2 cells after 48 hrs by MTT assay ChEMBL. 17689252
GI50 (functional) > 50 uM Antiproliferative activity against human NPC-Tw01 cells after 48 hrs by MTT assay ChEMBL. 17689252
GI50 (functional) > 50 uM Antiproliferative activity against human MT2 cells after 48 hrs by MTT assay ChEMBL. 17689252
IC50 (functional) = 19.5 uM Antiplatelet activity against collagen-induced rabbit platelet aggregation ChEMBL. 17689252
IC50 (functional) = 49.8 uM Antiproliferative activity against human MKN45 cells after 72 hrs by MTT assay ChEMBL. 23229058
IC50 (functional) = 57.18 uM Antiplatelet activity against U46619-induced rabbit platelet aggregation ChEMBL. 17689252
IC50 (functional) = 67.8 uM Antiplatelet activity against arachidonic acid-induced rabbit platelet aggregation ChEMBL. 17689252

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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