Detailed information for compound 1733742

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.692 | Formula: C13H12ClNO3
  • H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCC(=O)n1ccc2c1cc(Cl)cc2
  • InChi: 1S/C13H12ClNO3/c14-10-5-4-9-6-7-15(11(9)8-10)12(16)2-1-3-13(17)18/h4-8H,1-3H2,(H,17,18)
  • InChiKey: RKAWAGHUPPYAES-UHFFFAOYSA-N  

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 oxoeicosanoid (OXE) receptor 1 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 hypothetical protein oxoeicosanoid (OXE) receptor 1 423 aa 363 aa 22.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis SWIB complex protein 0.005 0.0117 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0033
Treponema pallidum licC protein (licC) 0.0531 0.1788 0.5
Trichomonas vaginalis AGC family protein kinase 0.0365 0.1211 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 0.0013
Echinococcus granulosus aurora kinase A 0.0365 0.1211 0.274
Echinococcus granulosus Immunoglobulin 0.002 0.0014 0.002
Trypanosoma cruzi aurora B kinase, putative 0.0365 0.1211 0.9697
Echinococcus granulosus neuroglian 0.0026 0.0033 0.0061
Echinococcus granulosus mitogen activated protein kinase 11 0.0376 0.1249 0.2826
Loa Loa (eye worm) AUR protein kinase 0.0365 0.1211 0.2749
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0338 0.1116 0.2533
Trichomonas vaginalis AGC family protein kinase 0.0365 0.1211 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.005 0.0117 0.0266
Schistosoma mansoni tyrosine kinase 0.0683 0.2312 0.5243
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0376 0.1249 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0033
Echinococcus multilocularis Immunoglobulin 0.002 0.0014 0.002
Echinococcus granulosus twitchin 0.003 0.0048 0.0095
Echinococcus granulosus mitogen activated protein kinase 14 0.0376 0.1249 0.2826
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.005 0.0117 0.0254
Echinococcus multilocularis 0.0397 0.1323 0.2994
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0033
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0365 0.1211 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0376 0.1249 1
Echinococcus granulosus SWI:SNF matrix associated 0.005 0.0117 0.0254
Trichomonas vaginalis AGC family protein kinase 0.0365 0.1211 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0376 0.1249 0.2826
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0365 0.1211 0.5
Echinococcus granulosus roundabout 2 0.0032 0.0056 0.0113
Onchocerca volvulus Tyrosine kinase homolog 0.0316 0.104 1
Entamoeba histolytica protein kinase domain containing protein 0.0365 0.1211 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0056 0.0126
Schistosoma mansoni serine/threonine protein kinase 0.0365 0.1211 0.274
Schistosoma mansoni brg-1 associated factor 0.005 0.0117 0.0254
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0027 0.0037 0.0073
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 0.0013
Loa Loa (eye worm) TK/INSR protein kinase 0.0412 0.1374 0.3119
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0033
Onchocerca volvulus 0.005 0.0117 0.1079
Schistosoma mansoni protein kinase 0.0365 0.1211 0.274
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 0.0013
Schistosoma mansoni hypothetical protein 0.005 0.0117 0.0254
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0365 0.1211 0.274
Echinococcus multilocularis mitogen activated protein kinase 11 0.0376 0.1249 0.2826
Echinococcus multilocularis mitogen activated protein kinase 14 0.0376 0.1249 0.2826
Echinococcus multilocularis SWI:SNF matrix associated 0.005 0.0117 0.0254
Echinococcus multilocularis SWI:SNF matrix associated 0.005 0.0117 0.0254
Brugia malayi Fibronectin type III domain containing protein 0.002 0.0014 0.002
Leishmania major protein kinase, putative 0.0365 0.1211 0.9697
Brugia malayi Protein kinase domain containing protein 0.0412 0.1374 0.311
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.2898 1 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.2898 1 1
Brugia malayi brahma associated protein 60 kDa 0.005 0.0117 0.0254
Schistosoma mansoni hypothetical protein 0.005 0.0117 0.0254
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0033
Schistosoma mansoni tyrosine kinase 0.0683 0.2312 0.5243
Echinococcus multilocularis neuroglian 0.0026 0.0033 0.0061
Schistosoma mansoni tyrosine kinase 0.0412 0.1374 0.311
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0376 0.1249 0.2835
Echinococcus granulosus insulin receptor 0.0412 0.1374 0.311
Entamoeba histolytica protein kinase, putative 0.0365 0.1211 0.5
Chlamydia trachomatis DNA topoisomerase I 0.005 0.0117 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.002 0.0014 0.002
Echinococcus granulosus epidermal growth factor receptor 0.1286 0.4406 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.2898 1 0.5
Schistosoma mansoni tyrosine kinase 0.0683 0.2312 0.5243
Echinococcus multilocularis insulin receptor 0.0412 0.1374 0.311
Brugia malayi serine/threonine kinase 12 0.0365 0.1211 0.274
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 0.0013
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0365 0.1211 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0014 0.002
Trichomonas vaginalis AGC family protein kinase 0.0365 0.1211 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0692 0.2344 0.5315
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.005 0.0117 0.0926
Schistosoma mansoni tyrosine kinase 0.0412 0.1374 0.311
Echinococcus multilocularis basement membrane specific heparan sulfate 0.002 0.0014 0.002
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 0.0013
Schistosoma mansoni cell adhesion molecule 0.0027 0.0037 0.0073
Loa Loa (eye worm) AUR protein kinase 0.0365 0.1211 0.2749
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.005 0.0117 0.0627
Brugia malayi brahma associated protein 60 kDa 0.005 0.0117 0.0254
Brugia malayi serine/threonine protein kinase 6 0.0365 0.1211 0.274
Schistosoma mansoni hypothetical protein 0.005 0.0117 0.0254
Entamoeba histolytica protein kinase , putative 0.0365 0.1211 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0692 0.2344 0.5315
Echinococcus multilocularis mitogen activated protein kinase 14 0.0376 0.1249 0.2826
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0376 0.1249 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0412 0.1374 0.311
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.005 0.0117 0.0627
Schistosoma mansoni tyrosine kinase 0.0692 0.2344 0.5315
Loa Loa (eye worm) brahma associated protein 0.005 0.0117 0.0266
Schistosoma mansoni vesicular amine transporter 0.002 0.0014 0.002
Plasmodium falciparum serine/threonine protein kinase, putative 0.0365 0.1211 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.005 0.0117 0.0926
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.002 0.0014 0.002
Brugia malayi SWIB/MDM2 domain containing protein 0.005 0.0117 0.0254
Echinococcus granulosus defective proboscis extension response 0.002 0.0014 0.002
Schistosoma mansoni tyrosine kinase 0.0692 0.2344 0.5315
Toxoplasma gondii aurora kinase 0.0365 0.1211 0.6765
Echinococcus multilocularis Immunoglobulin 0.002 0.0014 0.002
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0365 0.1211 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.005 0.0117 0.0254
Giardia lamblia Aurora kinase 0.0365 0.1211 0.5
Onchocerca volvulus 0.0302 0.0991 0.952
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0531 0.1788 1
Entamoeba histolytica protein kinase, putative 0.0365 0.1211 0.5
Brugia malayi hypothetical protein 0.002 0.0014 0.002
Brugia malayi Immunoglobulin I-set domain containing protein 0.0338 0.1116 0.2523
Loa Loa (eye worm) AUR protein kinase 0.0365 0.1211 0.2749
Schistosoma mansoni tyrosine kinase 0.0021 0.0017 0.0025
Loa Loa (eye worm) TK/EGFR protein kinase 0.1286 0.4406 1
Schistosoma mansoni nephrin 0.0026 0.0033 0.0061
Echinococcus multilocularis SWI:SNF matrix associated 0.005 0.0117 0.0254
Trypanosoma brucei aurora B kinase 0.0365 0.1211 0.9697
Echinococcus multilocularis roundabout 2 0.0032 0.0056 0.0113
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0376 0.1249 1
Brugia malayi Furin-like cysteine rich region family protein 0.1286 0.4406 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0365 0.1211 0.274
Brugia malayi serine/threonine-protein kinase 6 0.0365 0.1211 0.274
Brugia malayi P38 map kinase family protein 2 0.0376 0.1249 0.2826
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0412 0.1374 0.311
Loa Loa (eye worm) hypothetical protein 0.002 0.0014 0.0033
Echinococcus multilocularis epidermal growth factor receptor 0.0692 0.2344 0.5315
Loa Loa (eye worm) hypothetical protein 0.0027 0.0037 0.0085
Echinococcus multilocularis aurora kinase A 0.0365 0.1211 0.274
Echinococcus multilocularis epidermal growth factor receptor 0.1286 0.4406 1
Schistosoma mansoni tyrosine kinase 0.1286 0.4406 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0056 0.0126

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Antagonist activity at OXE receptor in human neutrophils assessed as 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition measured after 1 min by spectrofluorimetric analysis ChEMBL. 23581530

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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