TDR Targets

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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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 %

Ranking Plot

Putative Targets List

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

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

ChEMBL: CHEMBL2332562

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1733742