TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.935 | Formula: C27H22ClN3O3
H donors: 1 H acceptors: 3 LogP: 5.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)C#CC(N(C(=O)c1ccccc1)O)C
InChi: 1S/C27H22ClN3O3/c1-19(31(33)27(32)21-6-4-3-5-7-21)8-13-23-18-26(20-9-11-22(28)12-10-20)30(29-23)24-14-16-25(34-2)17-15-24/h3-7,9-12,14-19,33H,1-2H3
InChiKey: DCKJVBKCWKQCLY-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
Rattus norvegicus	Arachidonate 5-lipoxygenase	Starlite/ChEMBL	References
Rattus norvegicus	Cyclooxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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

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
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0041	0.0864	0.1377
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.3163	0.3163
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0041	0.0864	0.1377
Echinococcus multilocularis	glutamate receptor 4	0.0083	0.4137	0.4137
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0059	0.2237	0.2237
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.011	0.627	0.627
Loa Loa (eye worm)	hypothetical protein	0.0083	0.4137	0.4137
Trypanosoma brucei	pyruvate kinase 1, putative	0.0037	0.0561	0.0894
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.011	0.627	0.9218
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.1992	0.1992
Plasmodium falciparum	pyruvate kinase	0.0037	0.0561	0.0561
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.011	0.627	0.627
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0864	0.1377
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0158	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0623	0.0623
Schistosoma mansoni	peroxidasin	0.0095	0.5091	0.5091
Onchocerca volvulus	Peroxidase homolog	0.0095	0.5091	1
Trypanosoma cruzi	protein farnesyltransferase, putative	0.011	0.627	1
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.5091	1
Schistosoma mansoni	ATP-binding cassette transporter	0.0049	0.1508	0.1508
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0158	1	1
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.011	0.627	0.627
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0049	0.1508	0.1508
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0037	0.0561	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Toxoplasma gondii	hypothetical protein	0.0117	0.6802	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Loa Loa (eye worm)	RNA binding protein	0.0071	0.3163	0.3163
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0117	0.6802	0.6802
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0561	0.0561
Brugia malayi	Peroxidasin	0.0095	0.5091	0.5091
Trypanosoma brucei	protein farnesyltransferase alpha subunit, putative	0.0041	0.0864	0.1377
Echinococcus multilocularis	peroxidasin	0.0095	0.5091	0.5091
Mycobacterium ulcerans	pyruvate kinase	0.0037	0.0561	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.3163	0.3163
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0142	0.8708	0.8708
Schistosoma mansoni	glutamate receptor NMDA	0.0059	0.2237	0.2237
Schistosoma mansoni	lipoxygenase	0.0142	0.877	0.877
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.011	0.627	0.627
Giardia lamblia	Pyruvate kinase	0.0037	0.0561	0.0561
Echinococcus multilocularis	geranylgeranyl transferase type 2 subunit alpha	0.0041	0.0864	0.0864
Giardia lamblia	Rab geranylgeranyltransferase	0.0041	0.0864	0.0864
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Onchocerca volvulus		0.0095	0.5091	1
Schistosoma mansoni	glutamate receptor kainate	0.0049	0.1508	0.1508
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3163	0.3163
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0037	0.0561	0.5
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.011	0.627	0.627
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0158	1	1
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0041	0.0864	0.0864
Echinococcus granulosus	pyruvate kinase	0.0037	0.0561	0.0561
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5091	0.5091
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.011	0.627	0.627
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0101	0.5558	0.5558
Chlamydia trachomatis	pyruvate kinase	0.0037	0.0561	0.5
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0158	1	1
Echinococcus granulosus	protein prenyltransferase alpha subunit	0.0041	0.0864	0.0864
Toxoplasma gondii	hypothetical protein	0.0041	0.0864	0.127
Loa Loa (eye worm)	hypothetical protein	0.0158	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5091	0.5091
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0623	0.0623
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.011	0.627	0.627
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.0561	0.0561
Echinococcus multilocularis	glutamate receptor 2	0.0132	0.7979	0.7979
Loa Loa (eye worm)	glutamate receptor 2	0.0049	0.1508	0.1508
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.011	0.627	0.627
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5091	0.5091
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0561	0.0561
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0864	0.1377
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0059	0.2237	0.2237
Schistosoma mansoni	lipoxygenase	0.01	0.5428	0.5428
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0041	0.0864	0.0864
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.877	0.877
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5091	0.5091
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3163	0.3163
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.011	0.627	0.627
Schistosoma mansoni	glutamate receptor AMPA	0.0049	0.1508	0.1508
Trypanosoma brucei	Protein prenyltransferase alpha subunit repeat, putative	0.0041	0.0864	0.1377
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5091	0.5091
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.011	0.627	0.627
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0049	0.1508	0.1508
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0101	0.5558	0.5558
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5091	0.5091
Trypanosoma cruzi	Protein prenyltransferase alpha subunit repeat, putative	0.0041	0.0864	0.1377
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0561	0.0561
Onchocerca volvulus		0.0095	0.5091	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3163	0.3163
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Brugia malayi	TAR-binding protein	0.0071	0.3163	0.3163
Schistosoma mansoni	pyruvate kinase	0.0037	0.0561	0.0561
Echinococcus granulosus	glutamate receptor 2	0.0123	0.7286	0.7286
Onchocerca volvulus	Peroxidase homolog	0.0095	0.5091	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0561	0.0561
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5091	0.5091
Schistosoma mansoni	glutamate receptor NMDA	0.0049	0.1508	0.1508
Giardia lamblia	Rab geranylgeranyltransferase	0.0158	1	1
Echinococcus granulosus	glutamate receptor 2	0.0142	0.8708	0.8708
Giardia lamblia	Prenyltransferase	0.011	0.627	0.627
Brugia malayi	hypothetical protein	0.0095	0.5091	0.5091
Brugia malayi	Glutamate receptor 2 precursor	0.0132	0.7979	0.7979
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.3163	0.3163
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Onchocerca volvulus		0.0041	0.0864	0.0669
Schistosoma mansoni	glutamate receptor AMPA	0.0049	0.1508	0.1508
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0561	0.0561
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0158	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.1992	0.1992
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.008	0.3936	0.3936
Loa Loa (eye worm)	hypothetical protein	0.0083	0.4137	0.4137
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0158	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1992	0.1992
Onchocerca volvulus	Dual oxidase homolog	0.0095	0.5091	1
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0864	0.1377
Schistosoma mansoni	glutamate receptor kainate	0.0049	0.1508	0.1508
Loa Loa (eye worm)	glutamate receptor 1	0.0132	0.7979	0.7979
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.0561	0.0561
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5091	0.5091
Trypanosoma cruzi	protein farnesyltransferase alpha subunit, putative	0.0041	0.0864	0.1377
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0158	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.5091	0.5091
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.3163	0.3163
Loa Loa (eye worm)	hypothetical protein	0.0083	0.4137	0.4137
Echinococcus granulosus	pyruvate kinase	0.0037	0.0561	0.0561
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3163	0.3163
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0561	0.0894
Echinococcus granulosus	tar DNA binding protein	0.0071	0.3163	0.3163
Leishmania major	protein farnesyltransferase alpha subunit, putative	0.0041	0.0864	0.1377
Brugia malayi	Glutamate receptor 1 precursor	0.0132	0.7979	0.7979
Plasmodium falciparum	geranylgeranyl transferase type-2 subunit alpha, putative	0.0041	0.0864	0.0864
Onchocerca volvulus		0.0095	0.5091	1
Leishmania major	pyruvate kinase	0.0037	0.0561	0.0894
Echinococcus granulosus	geranylgeranyl transferase type 2 subunit alpha	0.0041	0.0864	0.0864
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.011	0.627	0.627
Echinococcus multilocularis	glutamate receptor 2	0.0123	0.7286	0.7286
Brugia malayi	RNA binding protein	0.0071	0.3163	0.3163
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0158	1	1
Trypanosoma cruzi	protein farnesyltransferase, putative	0.011	0.627	1
Entamoeba histolytica	Rab geranylgeranyltransferase alpha subunit, putative	0.0041	0.0864	0.0864
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0561	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Leishmania major	farnesyltransferase beta subunit	0.011	0.627	1
Schistosoma mansoni	glutamate receptor kainate	0.0049	0.1508	0.1508
Leishmania major	pyruvate kinase	0.0037	0.0561	0.0894
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.011	0.627	0.627
Echinococcus granulosus	glutamate receptor 1	0.0083	0.4137	0.4137
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0059	0.2237	0.2237
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5091	0.5091
Echinococcus multilocularis	glutamate receptor 2	0.0142	0.8708	0.8708
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0158	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.5091	1
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.0561	0.0561
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.877	0.877
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0561	0.0561
Plasmodium vivax	protein prenyltransferase alpha subunit, putative	0.0041	0.0864	0.0864
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0041	0.0864	0.0864
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0059	0.2237	0.2237
Schistosoma mansoni	peroxidasin	0.0095	0.5091	0.5091
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.3163	0.3163
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.011	0.627	0.627
Echinococcus granulosus	peroxidasin	0.0095	0.5091	0.5091
Echinococcus multilocularis	protein prenyltransferase alpha subunit	0.0041	0.0864	0.0864
Trypanosoma brucei	pyruvate kinase 1	0.0037	0.0561	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5091	0.5091
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.0864	0.0864
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0561	0.0894
Echinococcus granulosus	glutamate receptor 4	0.0083	0.4137	0.4137
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.011	0.627	0.627
Schistosoma mansoni	hypothetical protein	0.0038	0.0623	0.0623
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.0561	0.0824
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0059	0.2237	0.2237
Schistosoma mansoni	pyruvate kinase	0.0037	0.0561	0.0561
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0158	1	1
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0561	0.0561
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.1992	0.1992
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.011	0.627	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0059	0.2237	0.2237
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0142	0.8708	0.8708
Onchocerca volvulus	Chorion peroxidase homolog	0.0095	0.5091	1
Brugia malayi	Blistered cuticle protein 3	0.0095	0.5091	0.5091

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.92 uM	Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 0.92 uM	Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 1.8 uM	Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 1.8 uM	Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 5.5 uM	Inhibitory activity against cyclooxygenase (COX) in intact rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 5.5 uM	Inhibitory activity against cyclooxygenase (COX) in intact rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 14.9 uM	Inhibitory activity against Cyclooxygenase (COX) using broken rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
IC50 (binding)	= 14.9 uM	Inhibitory activity against Cyclooxygenase (COX) using broken rat barophilic leukemia cells (RBL-1)	ChEMBL.	10230624
Inhibition (binding)	= 5 %	Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1) at 10 uM	ChEMBL.	10230624
Inhibition (binding)	= 5 %	Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1) at 10 uM	ChEMBL.	10230624

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: CHEMBL173009

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 304970