TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 313.346 | Formula: C17H12FNO2S
H donors: 0 H acceptors: 1 LogP: 4.17 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)/C=C/1\SC(=NC1=O)c1cccc(c1)F
InChi: 1S/C17H12FNO2S/c1-21-14-7-5-11(6-8-14)9-15-16(20)19-17(22-15)12-3-2-4-13(18)10-12/h2-10H,1H3/b15-9-
InChiKey: HJPRUBRUVXSWSI-DHDCSXOGSA-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	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0052	0.044	0.0043
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0111	0.1979	0.2179
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0846	0.0932
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.281	0.2775
Schistosoma mansoni	hypothetical protein	0.005	0.0402	0.0402
Trypanosoma brucei	PAB1-binding protein , putative	0.0075	0.1046	1
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.005	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0846	0.0512
Schistosoma mansoni	voltage-gated potassium channel	0.0076	0.106	0.106
Loa Loa (eye worm)	hypothetical protein	0.0324	0.7564	0.8252
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0076	0.106	0.106
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0324	0.7564	0.8329
Schistosoma mansoni	voltage-gated potassium channel	0.0111	0.1979	0.1979
Schistosoma mansoni	voltage-gated potassium channel	0.0111	0.1979	0.1979
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0382	0.9081	1
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.005	0.0402	0.0443
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.281	0.3094
Onchocerca volvulus		0.0324	0.7564	1
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.005	0.0402	0.0402
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0076	0.106	0.0758
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0079	0.1154	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0402	0.0402
Loa Loa (eye worm)	MH2 domain-containing protein	0.0238	0.5312	0.5657
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0079	0.1154	0.0866
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0052	0.044	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.1154	0.0866
Brugia malayi	Egg laying defective protein 4	0.005	0.0402	0.0443
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.005	0.0402	0.0402
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0402	0.0402
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0324	0.7564	0.7564
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.005	0.0402	0.0443
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0076	0.106	0.0758
Echinococcus granulosus	patatin phospholipase domain containing protein	0.005	0.0402	0.0443
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.005	0.0402	0.0402
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0076	0.106	0.1167
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.1663	0.1831
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0382	0.9081	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.005	0.0402	0.0402
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.005	0.0402	0.0443
Echinococcus granulosus	hyperpolarization activated cyclic	0.0076	0.106	0.1167
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0357	0.8423	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0079	0.1154	0.127
Echinococcus granulosus	voltage gated potassium channel	0.0111	0.1979	0.2179
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.005	0.0402	0.0402
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0076	0.106	0.1167
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1046	0.0742
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0076	0.106	0.0758
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0079	0.1154	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0238	0.5312	0.5657
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0076	0.106	0.1258
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.005	0.0402	0.0443
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0111	0.1979	0.1816
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0076	0.106	0.106
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0382	0.9081	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0076	0.106	0.0758
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0357	0.8423	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.1663	0.1831
Echinococcus granulosus	peptidase Clp S14 family	0.0052	0.044	0.0484
Echinococcus granulosus	cGMP dependent protein kinase 1	0.005	0.0402	0.0443
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.005	0.0402	0.0477
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0079	0.1154	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0076	0.106	0.1258
Brugia malayi	Probable ClpP-like protease	0.0079	0.1154	0.127
Trypanosoma brucei	Flagellar Member 6	0.005	0.0402	0.3842
Loa Loa (eye worm)	hypothetical protein	0.0076	0.106	0.0758
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0076	0.106	0.106
Brugia malayi	hypothetical protein	0.0075	0.1046	0.1152
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.005	0.0402	0.3842
Schistosoma mansoni	lipoxygenase	0.01	0.1688	0.1688
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.005	0.0402	0.0477
Brugia malayi	MH2 domain containing protein	0.0238	0.5312	0.5849
Trypanosoma brucei	cAMP binding protein, putative	0.005	0.0402	0.3842
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0076	0.106	0.1167
Loa Loa (eye worm)	pip kinase 2	0.0324	0.7564	0.8252
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0076	0.106	0.0758
Schistosoma mansoni	lipoxygenase	0.0142	0.281	0.281
Mycobacterium leprae	Conserved hypothetical protein	0.005	0.0402	0.3484
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.1663	0.1453
Trypanosoma brucei	cAMP response protein 1, putative	0.005	0.0402	0.3842
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0052	0.044	0.3811
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.005	0.0402	0.0443
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0076	0.106	0.0758
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.005	0.0402	0.5
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0324	0.7564	0.7564
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0076	0.106	0.106
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0079	0.1154	1
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.005	0.0402	0.0402
Echinococcus multilocularis	voltage gated potassium channel	0.0111	0.1979	0.1816
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0076	0.106	0.1167
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	1
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.005	0.0402	0.0477
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.005	0.0402	0.0477
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.005	0.0402	0.0402
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	1
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0402	0.0477
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.005	0.0402	0.0402
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0076	0.106	0.0758
Trypanosoma cruzi	PAB1-binding protein , putative	0.0075	0.1046	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0075	0.1046	0.857
Trypanosoma brucei	protein kinase A regulatory subunit	0.005	0.0402	0.3842
Echinococcus granulosus	hyperpolarization activated cyclic	0.0076	0.106	0.1167
Plasmodium falciparum	ataxin-2 like protein, putative	0.0075	0.1046	0.857
Brugia malayi	Pip kinase protein 2	0.0324	0.7564	0.8329
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0076	0.106	0.106
Trypanosoma cruzi	PAB1-binding protein , putative	0.0075	0.1046	1
Brugia malayi	N-terminal motif family protein	0.005	0.0402	0.0443
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0076	0.106	0.1167
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0402	0.0402
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.005	0.0402	0.0402
Schistosoma mansoni	peptidase Clp (S14 family)	0.0079	0.1154	0.1154
Echinococcus granulosus	cGMP dependent protein kinase	0.005	0.0402	0.0443
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.005	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1979	0.1816
Leishmania major	hypothetical protein, conserved	0.0075	0.1046	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0382	0.9081	1
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0324	0.7564	0.8252
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.006	0.0658	0.0658
Echinococcus granulosus	cGMP dependent protein kinase 1	0.005	0.0402	0.0443
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.005	0.0402	0.0443
Schistosoma mansoni	voltage-gated potassium channel	0.006	0.0658	0.0658
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.005	0.0402	0.0443
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.005	0.0402	0.3842
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0079	0.1154	1
Brugia malayi	hypothetical protein	0.0048	0.035	0.0385
Plasmodium falciparum	ataxin-2 like protein, putative	0.0075	0.1046	0.857
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0111	0.1979	0.2179
Loa Loa (eye worm)	hypothetical protein	0.0332	0.7761	0.8478
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0052	0.044	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0075	0.1046	0.857
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1663	0.1453
Schistosoma mansoni	hypothetical protein	0.0067	0.0846	0.0846
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.005	0.0402	0.0402

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.12 uM	Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method	ChEMBL.	21341744
IC50 (binding)	= 0.12 uM	Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method	ChEMBL.	21341744
IC50 (binding)	= 0.24 uM	Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method	ChEMBL.	21341744
IC50 (binding)	= 0.24 uM	Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method	ChEMBL.	21341744

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: CHEMBL1765908

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 1514452