Detailed information for compound 1736776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.917 | Formula: C24H24ClN3O5
  • H donors: 2 H acceptors: 2 LogP: 5.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCc1c[nH]c2c1cc(OCCOc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-])cc2.Cl
  • InChi: 1S/C24H23N3O5.ClH/c25-12-11-17-16-26-24-10-9-22(15-23(17)24)31-14-13-30-19-5-7-21(8-6-19)32-20-3-1-18(2-4-20)27(28)29;/h1-10,15-16,26H,11-14,25H2;1H
  • InChiKey: BBDBBBAWSXDMFZ-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 phospholipase A2, group IIA (platelets, synovial fluid) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Phospholipase A2 family protein phospholipase A2, group IIA (platelets, synovial fluid) 144 aa 125 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis metabotropic glutamate receptor 5 0.4311 1 1
Entamoeba histolytica hypothetical protein 0.0329 0.0695 0.5
Brugia malayi hypothetical protein 0.0329 0.0695 0.0845
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.3173 0.734 0.905
Leishmania major extracellular receptor, putative 0.0329 0.0695 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0329 0.0695 0.0685
Echinococcus multilocularis GPCR, family 3, C terminal 0.0568 0.1254 0.1244
Schistosoma mansoni tyrosine kinase 0.0329 0.0695 0.0734
Loa Loa (eye worm) hypothetical protein 0.0111 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0898 0.2023 0.2023
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0329 0.0695 0.0685
Brugia malayi Guanylyl cyclase protein 23 0.0329 0.0695 0.0845
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0329 0.0695 0.0685
Brugia malayi Receptor family ligand binding region containing protein 0.0898 0.2023 0.2485
Loa Loa (eye worm) hypothetical protein 0.0111 0.0185 0.0185
Onchocerca volvulus 0.0329 0.0695 0.4771
Echinococcus granulosus tyrosine kinase 0.0329 0.0695 0.0685
Schistosoma mansoni tyrosine kinase 0.0329 0.0695 0.0734
Echinococcus multilocularis nmda type glutamate receptor 0.0329 0.0695 0.0685
Echinococcus multilocularis receptor type guanylyl cyclase 0.0329 0.0695 0.0685
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.3982 0.9231 1
Loa Loa (eye worm) hypothetical protein 0.0568 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Schistosoma mansoni metabotropic glutamate receptor 0.1707 0.3914 0.4229
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0568 0.1254 0.1535
Schistosoma mansoni protein kinase 0.0329 0.0695 0.0734
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Echinococcus granulosus nmda type glutamate receptor 0.0329 0.0695 0.0685
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0898 0.2023 0.2023
Schistosoma mansoni glutamate receptor NMDA 0.0329 0.0695 0.0734
Echinococcus multilocularis glutamate receptor 2 0.0329 0.0695 0.0685
Schistosoma mansoni metabotropic glutamate receptor 0.2934 0.6781 0.7341
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0006 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0329 0.0695 0.0685
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Echinococcus granulosus receptor type guanylyl cyclase 0.0329 0.0695 0.0685
Schistosoma mansoni hypothetical protein 0.0568 0.1254 0.1341
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0006 0.5
Onchocerca volvulus Poor gastrulation protein homolog 0.0568 0.1254 1
Echinococcus multilocularis tyrosine kinase 0.0329 0.0695 0.0685
Echinococcus granulosus metabotropic glutamate receptor 2 0.2934 0.6781 0.6777
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0011 0.0011
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0329 0.0695 0.0685
Loa Loa (eye worm) RGC/RGC protein kinase 0.0329 0.0695 0.0695
Echinococcus granulosus atrial natriuretic peptide receptor 0.0329 0.0695 0.0685
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0898 0.2023 0.2023
Onchocerca volvulus 0.0329 0.0695 0.4771
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0568 0.1254 1
Brugia malayi Receptor family ligand binding region containing protein 0.0329 0.0695 0.0845
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0329 0.0695 0.4771
Brugia malayi metabotropic glutamate receptor type 2 0.1707 0.3914 0.482
Loa Loa (eye worm) RGC/RGC protein kinase 0.0329 0.0695 0.0695
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Loa Loa (eye worm) RGC/RGC protein kinase 0.0329 0.0695 0.0695
Echinococcus multilocularis metabotropic glutamate receptor 2 0.2934 0.6781 0.6777
Echinococcus granulosus glutamate receptor 2 0.0329 0.0695 0.0685
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0329 0.0695 0.0685
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Loa Loa (eye worm) glutamate receptor 0.1378 0.3145 0.3145
Loa Loa (eye worm) hypothetical protein 0.4311 1 1
Loa Loa (eye worm) glutamate receptor 0.3502 0.8109 0.8109
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0329 0.0695 0.0695
Echinococcus multilocularis glutamate receptor 2 0.0329 0.0695 0.0685
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0329 0.0695 0.0685
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0329 0.0695 0.0685
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Trypanosoma cruzi extracellular receptor, putative 0.0329 0.0695 0.5
Echinococcus granulosus GPCR family 3 C terminal 0.0568 0.1254 0.1244
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0329 0.0695 0.0845
Echinococcus granulosus glutamate receptor 2 0.0329 0.0695 0.0685
Brugia malayi Phospholipase A2 family protein 0.0111 0.0185 0.0215
Loa Loa (eye worm) hypothetical protein 0.0329 0.0695 0.0695
Brugia malayi Metabotropic glutamate receptor precursor. 0.3502 0.8109 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0329 0.0695 0.0685

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 uM Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis ChEMBL. 23220644
IC50 (binding) = 41.8 uM Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis ChEMBL. 23220644
IC50 (binding) > 100 uM Inhibition of human LTA4H epoxide hydrolase activity using LTA4 as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by ELISA ChEMBL. 23220644

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

1 literature reference was collected for this gene.

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